2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

• ChemBase ID: 266735
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1([nH]c(=O)c(c(n1)C)CC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)N1CCCC1
• InChI: InChI=1S/C11H15N3O3/c1-7-8(6-9(15)16)10(17)13-11(12-7)14-4-2-3-5-14/h2-6H2,1H3,(H,15,16)(H,12,13,17)
• InChIKey: QWNDRJWYPFPGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1H-pyrimidin-5-yl]acetic acid
• Synonyms: 2-[4-methyl-6-oxo-2-(pyrrolidin-1-yl)-1,6-dihydropyrimidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD13188178
• PubChem SID: 164322645
• PubChem CID: 47002813

CALCULATED PROPERTIES

• Acid pKa: 3.8061254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6705612
• LogD (pH = 7.4): -3.2400467
• Log P: -1.2847165
• Molar Refractivity: 62.2014 cm^3
• Polarizability: 22.96833 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): -0.633

Product Information

• Purity: 95%