1-(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 60985
• Molecular Formular: C10H15N5O2
• Molecular Mass: 237.2584
• Monoisotopic Mass: 237.12257475
• SMILES: c1(nc(cc(=O)[nH]1)N)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C10H15N5O2/c11-7-5-8(16)14-10(13-7)15-3-1-6(2-4-15)9(12)17/h5-6H,1-4H2,(H2,12,17)(H3,11,13,14,16)
• InChIKey: QJHXLUACECQEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxamide; 1-(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)-piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11083009
• PubChem SID: 162026726
• PubChem CID: 25252035

CALCULATED PROPERTIES

• Acid pKa: 11.271821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8164266
• LogD (pH = 7.4): -1.4873198
• Log P: -1.4809086
• Molar Refractivity: 71.3579 cm^3
• Polarizability: 22.9615 Å^3
• Polar Surface Area: 113.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false