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CAS 116387-22-5 N-(6-bromo-4-hydroxypyrido[2,3-d]pyrimidin-2-yl)pivalamide(WXC05947) molecular structure lightbox
CAS RN: 116387-22-5

N-(6-bromo-4-hydroxypyrido[2,3-d]pyrimidin-2-yl)pivalamide(WXC05947)

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Batchno.20260508 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS116387-22-5
  • Purity/Analytical Methods: >99.0%
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116387-22-5 / N-(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

N-(6-bromo-4-hydroxypyrido[2,3-d]pyrimidin-2-yl)pivalamide | N-(6-Bromo-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)pivalamide | N-(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide

Standard CAS: 116387-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116387-22-5
Multi CAS
No
Molecular Formula
C12H13BrN4O2
Molecular Weight
325.160000
Exact Mass
324.022190
SMILES
CC(C)(C)C(=O)NC1=NC2=C(C=C(C=N2)Br)C(=O)N1
InChI
InChI=1S/C12H13BrN4O2/c1-12(2,3)10(19)17-11-15-8-7(9(18)16-11)4-6(13)5-14-8/h4-5H,1-3H3,(H2,14,15,16,17,18,19)
InChIKey
YWBHXANUFSSMNL-UHFFFAOYSA-N
Synonyms
N-(6-bromo-4-hydroxypyrido[2,3-d]pyrimidin-2-yl)pivalamide N-(6-Bromo-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl)pivalamide N-(6-bromo-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide 2-pivaloylamino4-hydroxy-6-bromopyrido[2,3-d]pyrimidine N-{6-bromo-4-hydroxypyrido[2,3-d]pyrimidin-2-yl}-2,2-dimethylpropanamide

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.94
TPSA
87.74

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
1.7
Consensus LogP
1.87
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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