K2G
- Molecular formula
- C8 H10 Cl N3 O
- Molecular weight (g/mol)
- 199.64
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide
- SMILES
- CC(C)c1ncc(c(n1)C(=O)N)Cl
- Isomeric SMILES
- CC(C)c1ncc(c(n1)C(=O)N)Cl
- 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
Chemical & physical properties
- HBA
- 3
- HBD
- 1
- TPSA (Ų)
- 68.87
- cLogP
- 1.35
- Chiral atoms
- 0
- Molar refractivity
- 49.65
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.38
- Formal charge
- 0
Calculated properties
QED0.782
NPScore-0.491776304
SAScore6.675963255