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

• ChemBase ID: 55165
• Molecular Formular: C9H17Cl2N5O
• Molecular Mass: 282.17018
• Monoisotopic Mass: 281.08101555
• SMILES: n1c(cc(=O)[nH]c1N)N1CC(N)CCC1.Cl.Cl
• Canonical SMILES: NC1CCCN(C1)c1cc(=O)[nH]c(n1)N.Cl.Cl
• InChI: InChI=1S/C9H15N5O.2ClH/c10-6-2-1-3-14(5-6)7-4-8(15)13-9(11)12-7;;/h4,6H,1-3,5,10H2,(H3,11,12,13,15);2*1H
• InChIKey: FYRWQTCATOAARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248671
• PubChem SID: 162059928
• PubChem CID: 56773492

CALCULATED PROPERTIES

• Acid pKa: 11.356021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9243546
• LogD (pH = 7.4): -2.5545213
• Log P: -0.8024531
• Molar Refractivity: 66.3148 cm^3
• Polarizability: 21.376293 Å^3
• Polar Surface Area: 96.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false