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CAS 1006300-01-1 2-(3-bromo-5-methylphenyl)-2-(5-isopropyl-2,6-dimethoxypyrimidin-4-yl)acetonitrile molecular structure lightbox
CAS RN: 1006300-01-1

2-(3-bromo-5-methylphenyl)-2-(5-isopropyl-2,6-dimethoxypyrimidin-4-yl)acetonitrile

  • Product code: SSC-001227
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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 1006300-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1006300-01-1 / 2-(3-bromo-5-methylphenyl)-2-(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl)acetonitrile

2-(3-BROMO-5-METHYLPHENYL)-2-(5-ISOPROPYL-2,6-DIMETHOXYPYRIMIDIN-4-YL)ACETONITRILE | 4-Pyrimidineacetonitrile, alpha-(3-bromo-5-methylphenyl)-2,6-dimethoxy-5-(1-methylethyl)- | SCHEMBL501564

Standard CAS: 1006300-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006300-01-1
Multi CAS
No
Molecular Formula
C18H20BrN3O2
Molecular Weight
390.300000
Exact Mass
389.073890
SMILES
CC1=CC(=CC(=C1)Br)C(C#N)C2=C(C(=NC(=N2)OC)OC)C(C)C
InChI
InChI=1S/C18H20BrN3O2/c1-10(2)15-16(21-18(24-5)22-17(15)23-4)14(9-20)12-6-11(3)7-13(19)8-12/h6-8,10,14H,1-5H3
InChIKey
OXPBWQQWIIMWIZ-UHFFFAOYSA-N
Synonyms
2-(3-BROMO-5-METHYLPHENYL)-2-(5-ISOPROPYL-2,6-DIMETHOXYPYRIMIDIN-4-YL)ACETONITRILE 4-Pyrimidineacetonitrile, alpha-(3-bromo-5-methylphenyl)-2,6-dimethoxy-5-(1-methylethyl)- SCHEMBL501564 OXPBWQQWIIMWIZ-UHFFFAOYSA-N MFCD35087942

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
95.56
TPSA
68.03

LogP / Solubility

WLOGP
4.34
MLOGP
3.85
XLogP3
4.4
Consensus LogP
4.2
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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