N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)methyl]formamide

• ChemBase ID: 248968
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(=O)[nH]c(ncc1CNC=O)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CNC=O
• InChI: InChI=1S/C7H9N3O2/c1-5-9-3-6(2-8-4-11)7(12)10-5/h3-4H,2H2,1H3,(H,8,11)(H,9,10,12)
• InChIKey: LWEWMCYGSORRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20669994
• PubChem SID: 164304878
• PubChem CID: 71758624

CALCULATED PROPERTIES

• Acid pKa: 11.518654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7310665
• LogD (pH = 7.4): -1.7310681
• Log P: -1.7310386
• Molar Refractivity: 42.0923 cm^3
• Polarizability: 15.874606 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.138

Product Information

• Purity: 95%