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CAS 1132940-53-4 1-(3-tert-Butyl-5-iodo-4-Methoxyphenyl)pyriMidin-2,4(1H,3H)-dione molecular structure lightbox
CAS RN: 1132940-53-4

1-(3-tert-Butyl-5-iodo-4-Methoxyphenyl)pyriMidin-2,4(1H,3H)-dione

  • Product code: SSC-013445
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1132940-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1132940-53-4 / 1-(3-tert-butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4-dione

1-(3-tert-Butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione | DTXSID40726898 | EC 800-476-7

Standard CAS: 1132940-53-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1132940-53-4
Multi CAS
Yes
Molecular Formula
C15H17IN2O3
Molecular Weight
400.210000
Exact Mass
400.028390
SMILES
CC(C)(C)C1=C(C(=CC(=C1)N2C=CC(=O)NC2=O)I)OC
InChI
InChI=1S/C15H17IN2O3/c1-15(2,3)10-7-9(8-11(16)13(10)21-4)18-6-5-12(19)17-14(18)20/h5-8H,1-4H3,(H,17,19,20)
InChIKey
RFAABRLZVLYULW-UHFFFAOYSA-N
Synonyms
1-(3-tert-Butyl-5-iodo-4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione DTXSID40726898 EC 800-476-7 RefChem:424133 DTXCID70677642

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.63
TPSA
64.09

LogP / Solubility

WLOGP
2.44
MLOGP
2.17
XLogP3
3.1
Consensus LogP
2.57
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (13.7%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (84.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (82.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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