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CAS 1374635-87-6 Carbamic acid, N-[[1-[(5-bromo-2-chloro-4-pyrimidinyl)amino]cyclohexyl]methyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1374635-87-6

Carbamic acid, N-[[1-[(5-bromo-2-chloro-4-pyrimidinyl)amino]cyclohexyl]methyl]-, 1,1-dimethylethyl ester

  • Product code: SSC-047016
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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 1374635-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1374635-87-6 / tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate

Standard CAS: 1374635-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374635-87-6
Multi CAS
No
Molecular Formula
C16H24BrClN4O2
Molecular Weight
419.700000
Exact Mass
418.077120
SMILES
CC(C)(C)OC(=O)NCC1(CCCCC1)NC2=NC(=NC=C2Br)Cl
InChI
InChI=1S/C16H24BrClN4O2/c1-15(2,3)24-14(23)20-10-16(7-5-4-6-8-16)22-12-11(17)9-19-13(18)21-12/h9H,4-8,10H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKey
GPCHFSKUUKKXAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.42
TPSA
76.14

LogP / Solubility

WLOGP
4.53
MLOGP
4.01
XLogP3
4.5
Consensus LogP
4.35
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

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

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