N-(6-amino-1-benzyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide

• ChemBase ID: 159836
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(=O)n(c(=O)n(c(c1N(C)C=O)N)Cc1ccccc1)C
• Canonical SMILES: O=CN(c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)C)C
• InChI: InChI=1S/C14H16N4O3/c1-16(9-19)11-12(15)18(14(21)17(2)13(11)20)8-10-6-4-3-5-7-10/h3-7,9H,8,15H2,1-2H3
• InChIKey: RLJDTUFUQDKHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1-benzyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylformamide
• IUPAC Traditional name: N-(4-amino-3-benzyl-1-methyl-2,6-dioxopyrimidin-5-yl)-N-methylformamide
• Synonyms: N-[6-Amino-1,2,3,4-tetrahydro-3-methyl-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-methyl-formamide; 6-Amino-1-benzyl-3-methyl-5-(N-formyl-N-methyl)uracil

Database IDs

• CAS Number: 72816-91-2
• PubChem SID: 162253971
• PubChem CID: 4412826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07496275
• LogD (pH = 7.4): -0.074847855
• Log P: -0.074846394
• Molar Refractivity: 86.7862 cm^3
• Polarizability: 28.900198 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Melting Point: 199-202°C