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

• ChemBase ID: 143797
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: CNc1c2c(nc(n1)Cl)CCC2
• Canonical SMILES: CNc1nc(Cl)nc2c1CCC2
• InChI: InChI=1S/C8H10ClN3/c1-10-7-5-3-2-4-6(5)11-8(9)12-7/h2-4H2,1H3,(H,10,11,12)
• InChIKey: QUHPTBBMGYVJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76780-98-8
• MDL Number: MFCD11505291
• PubChem SID: 162238014
• PubChem CID: 12602867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9059381
• LogD (pH = 7.4): 1.9071081
• Log P: 1.907123
• Molar Refractivity: 51.1856 cm^3
• Polarizability: 18.181736 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10ClN3

DETAILS

Sigma Aldrich - CBR00165

Other Notes
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