4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase ID: 188394
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c1(nc2c(c(n1)C)CCC2)N
• Canonical SMILES: Nc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C8H11N3/c1-5-6-3-2-4-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
• InChIKey: YCGBOLMHJWHYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

Database IDs

• PubChem SID: 164244304
• PubChem CID: 904212

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.661533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81129843
• LogD (pH = 7.4): 0.9111294
• Log P: 0.9125672
• Molar Refractivity: 44.4176 cm^3
• Polarizability: 16.081825 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds