5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 278395
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: c1(nc(ncc1Cl)C(C)C)C(=O)N
• Canonical SMILES: CC(c1ncc(c(n1)C(=O)N)Cl)C
• InChI: InChI=1S/C8H10ClN3O/c1-4(2)8-11-3-5(9)6(12-8)7(10)13/h3-4H,1-2H3,(H2,10,13)
• InChIKey: PCWKLVQVDIXCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 5-chloro-2-isopropylpyrimidine-4-carboxamide
• Synonyms: 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide

Database IDs

• MDL Number: MFCD16666203
• PubChem SID: 164334305
• PubChem CID: 53613703

CALCULATED PROPERTIES

• Acid pKa: 12.383239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.469326
• LogD (pH = 7.4): 1.4693251
• Log P: 1.469328
• Molar Refractivity: 50.0593 cm^3
• Polarizability: 18.821148 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.658

Product Information

• Purity: 95%