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

• ChemBase ID: 181691
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c12c(nc(nc1C)N)CC(C2)C(=C)C
• Canonical SMILES: CC(=C)C1Cc2c(C1)c(C)nc(n2)N
• InChI: InChI=1S/C11H15N3/c1-6(2)8-4-9-7(3)13-11(12)14-10(9)5-8/h8H,1,4-5H2,2-3H3,(H2,12,13,14)
• InChIKey: SJUHHZQYXMFGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237601
• PubChem CID: 3245831

CALCULATED PROPERTIES

• Acid pKa: 17.599752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5011375
• LogD (pH = 7.4): 1.5823848
• Log P: 1.5835283
• Molar Refractivity: 57.8933 cm^3
• Polarizability: 21.362835 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds