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

• ChemBase ID: 308206
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: n1c(c2c(nc1N)CCC2)Cl
• Canonical SMILES: Nc1nc(Cl)c2c(n1)CCC2
• InChI: InChI=1S/C7H8ClN3/c8-6-4-2-1-3-5(4)10-7(9)11-6/h1-3H2,(H2,9,10,11)
• InChIKey: JIDGUKIAUDLAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5461-89-2
• MDL Number: MFCD18916997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5990491
• LogD (pH = 7.4): 1.6053381
• Log P: 1.6054189
• Molar Refractivity: 45.6922 cm^3
• Polarizability: 16.2999 Å^3
• Polar Surface Area: 51.8 Å^2