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CAS 1150163-89-5 Methyl2-amino-4-(3-chlorophenyl)pyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 1150163-89-5

Methyl2-amino-4-(3-chlorophenyl)pyrimidine-5-carboxylate

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Batchno.20250809 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1150163-89-5
  • Purity/Analytical Methods: >99.0%
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1150163-89-5 / methyl 2-amino-4-(3-chlorophenyl)pyrimidine-5-carboxylate

METHYL 2-AMINO-4-(3-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLATE | MFCD12026012 | 5-Pyrimidinecarboxylic acid, 2-amino-4-(3-chlorophenyl)-, methyl ester

Standard CAS: 1150163-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150163-89-5
Multi CAS
No
Molecular Formula
C12H10ClN3O2
Molecular Weight
263.680000
Exact Mass
263.046154
SMILES
COC(=O)C1=CN=C(N=C1C2=CC(=CC=C2)Cl)N
InChI
InChI=1S/C12H10ClN3O2/c1-18-11(17)9-6-15-12(14)16-10(9)7-3-2-4-8(13)5-7/h2-6H,1H3,(H2,14,15,16)
InChIKey
PTDABCBHVHXZRI-UHFFFAOYSA-N
Synonyms
METHYL 2-AMINO-4-(3-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLATE MFCD12026012 5-Pyrimidinecarboxylic acid, 2-amino-4-(3-chlorophenyl)-, methyl ester DTXSID20674823 METHYL2-AMINO-4-(3-CHLOROPHENYL)PYRIMIDINE-5-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.23
TPSA
78.1

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

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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