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

• ChemBase ID: 159834
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(=O)[nH]c(=O)n(c(c1N(C)C=O)N)Cc1ccccc1
• Canonical SMILES: O=CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C
• InChI: InChI=1S/C13H14N4O3/c1-16(8-18)10-11(14)17(13(20)15-12(10)19)7-9-5-3-2-4-6-9/h2-6,8H,7,14H2,1H3,(H,15,19,20)
• InChIKey: RROCKYIJCHUZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72816-89-8
• PubChem SID: 162253969
• PubChem CID: 816889

CALCULATED PROPERTIES

• Acid pKa: 9.19366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29872987
• LogD (pH = 7.4): -0.3053731
• Log P: -0.29852247
• Molar Refractivity: 81.8895 cm^3
• Polarizability: 27.069845 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aq. Base; DMF; DMSO; Methanol
• Apperance: White Solid