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

• ChemBase ID: 55163
• Molecular Formular: C8H15Cl2N5O
• Molecular Mass: 268.1436
• Monoisotopic Mass: 267.06536549
• SMILES: n1c(cc(=O)[nH]c1N)N1CCNCC1.Cl.Cl
• Canonical SMILES: Nc1nc(cc(=O)[nH]1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H13N5O.2ClH/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);2*1H
• InChIKey: QDJHDZSMDCAFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1158775-43-9
• MDL Number: MFCD13248669
• PubChem SID: 162059926
• PubChem CID: 50944281

CALCULATED PROPERTIES

• Acid pKa: 11.353839
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0150175
• LogD (pH = 7.4): -2.1639166
• Log P: -1.0069622
• Molar Refractivity: 61.9092 cm^3
• Polarizability: 19.545649 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false