N-[4-methyl-6-(prop-1-en-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]benzamide

• ChemBase ID: 182419
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(NC(=O)c2ccccc2)nc2c(c(n1)C)CC(C2)C(=C)C
• Canonical SMILES: O=C(c1ccccc1)Nc1nc(C)c2c(n1)CC(C2)C(=C)C
• InChI: InChI=1S/C18H19N3O/c1-11(2)14-9-15-12(3)19-18(20-16(15)10-14)21-17(22)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3,(H,19,20,21,22)
• InChIKey: DVXIGDWGOQJSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-6-(prop-1-en-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: N-[4-methyl-6-(prop-1-en-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]benzamide

Database IDs

• PubChem SID: 164238329
• PubChem CID: 3465318

CALCULATED PROPERTIES

• Acid pKa: 9.968599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5043178
• LogD (pH = 7.4): 3.5032263
• Log P: 3.504339
• Molar Refractivity: 88.7264 cm^3
• Polarizability: 32.840702 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds