2-amino-6-[3-(hydroxymethyl)piperidin-1-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 58081
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: n1c(cc(=O)[nH]c1N)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C10H16N4O2/c11-10-12-8(4-9(16)13-10)14-3-1-2-7(5-14)6-15/h4,7,15H,1-3,5-6H2,(H3,11,12,13,16)
• InChIKey: GCOSZWZVCNBYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248787
• PubChem SID: 162062844
• PubChem CID: 46318274

CALCULATED PROPERTIES

• Acid pKa: 11.353203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.80733204
• LogD (pH = 7.4): -0.6532314
• Log P: -0.65081674
• Molar Refractivity: 69.5973 cm^3
• Polarizability: 22.339619 Å^3
• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false