2-amino-6-(piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 308916
• Molecular Formular: C8H13N5O
• Molecular Mass: 195.22172
• Monoisotopic Mass: 195.11201006
• SMILES: n1c(cc(=O)[nH]c1N)N1CCNCC1
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)N1CCNCC1
• InChI: InChI=1S/C8H13N5O/c9-8-11-6(5-7(14)12-8)13-3-1-10-2-4-13/h5,10H,1-4H2,(H3,9,11,12,14)
• InChIKey: NYEWZEPPLCRLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(piperazin-1-yl)-3H-pyrimidin-4-one
• Synonyms: 2-amino-6-(1-piperazinyl)-4(3H)-pyrimidinone

Database IDs

• CAS Number: 1158775-43-9
• MDL Number: MFCD14702858

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.008673
• LogD (pH = 7.4): -2.162485
• Log P: -1.356937
• Molar Refractivity: 61.9092 cm^3
• Polarizability: 19.545649 Å^3
• Polar Surface Area: 82.75 Å^2