2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

• ChemBase ID: 124277
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN1CCCCC1
• Canonical SMILES: OC(=O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C11H15N3O4/c15-9-7(6-14-4-2-1-3-5-14)8(10(16)17)12-11(18)13-9/h1-6H2,(H,16,17)(H2,12,13,15,18)
• InChIKey: PRONCFJXFOAGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,3-dihydropyrimidine-4-carboxylic acid
• Synonyms: 2,6-dioxo-5-(piperidin-1-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Database IDs

• PubChem SID: 162218630
• PubChem CID: 413816

CALCULATED PROPERTIES

• Acid pKa: 2.8892868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2852852
• LogD (pH = 7.4): -3.3026965
• Log P: -3.2851968
• Molar Refractivity: 63.2752 cm^3
• Polarizability: 23.885204 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true