5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

• ChemBase ID: 190465
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1c(c2c(nc1N)CCC2)N
• Canonical SMILES: Nc1nc(N)c2c(n1)CCC2
• InChI: InChI=1S/C7H10N4/c8-6-4-2-1-3-5(4)10-7(9)11-6/h1-3H2,(H4,8,9,10,11)
• InChIKey: LBVFBTXAZCVARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 164246375
• PubChem CID: 230743

CALCULATED PROPERTIES

• Acid pKa: 17.737999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2260269
• LogD (pH = 7.4): 0.038265362
• Log P: 0.5467286
• Molar Refractivity: 44.84 cm^3
• Polarizability: 15.468784 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds