3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid

• ChemBase ID: 251948
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: c1([nH]c(=O)c(c(n1)C)CCC(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc([nH]c1=O)N1CCOCC1
• InChI: InChI=1S/C12H17N3O4/c1-8-9(2-3-10(16)17)11(18)14-12(13-8)15-4-6-19-7-5-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
• InChIKey: GCSWXSUTQUVYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[4-methyl-2-(morpholin-4-yl)-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• Synonyms: 3-(4-methyl-2-morpholin-4-yl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD08691104
• PubChem SID: 164307858
• PubChem CID: 16227055

CALCULATED PROPERTIES

• Acid pKa: 3.6758695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9455601
• LogD (pH = 7.4): -3.520617
• Log P: -1.1073071
• Molar Refractivity: 68.3359 cm^3
• Polarizability: 25.538368 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.65

Product Information

• Purity: 95%