1-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperidine-4-carboxamide

• ChemBase ID: 61237
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c1c(nc(nc1C)NC(=N)N1CCC(CC1)C(=O)N)C
• Canonical SMILES: N=C(N1CCC(CC1)C(=O)N)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H20N6O/c1-8-7-9(2)17-13(16-8)18-12(15)19-5-3-10(4-6-19)11(14)20/h7,10H,3-6H2,1-2H3,(H2,14,20)(H2,15,16,17,18)
• InChIKey: ZKJZUIQIVLXSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperidine-4-carboxamide
• Synonyms: 1-[[(4,6-Dimethylpyrimidin-2-yl)amino](imino)-methyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD02221772
• PubChem SID: 162026978
• PubChem CID: 5729966

CALCULATED PROPERTIES

• Acid pKa: 15.587638
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5223958
• LogD (pH = 7.4): -1.2557701
• Log P: -0.22899167
• Molar Refractivity: 88.2585 cm^3
• Polarizability: 28.473278 Å^3
• Polar Surface Area: 107.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false