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

• ChemBase ID: 61171
• Molecular Formular: C9H15N5O
• Molecular Mass: 209.2483
• Monoisotopic Mass: 209.12766013
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C9H15N5O/c1-13-2-4-14(5-3-13)9-11-7(10)6-8(15)12-9/h6H,2-5H2,1H3,(H3,10,11,12,15)
• InChIKey: CBICTOXYRHYTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09463078
• PubChem SID: 162026912
• PubChem CID: 97545

CALCULATED PROPERTIES

• Acid pKa: 11.267771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.234254
• LogD (pH = 7.4): -1.2951033
• Log P: -0.8999571
• Molar Refractivity: 67.2039 cm^3
• Polarizability: 21.376293 Å^3
• Polar Surface Area: 73.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false