3-(6-amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile

• ChemBase ID: 231357
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(c(c(c(=O)n(c1=O)CC)C(=O)CC#N)N)Cc1ccccc1
• Canonical SMILES: N#CCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)CC
• InChI: InChI=1S/C16H16N4O3/c1-2-19-15(22)13(12(21)8-9-17)14(18)20(16(19)23)10-11-6-4-3-5-7-11/h3-7H,2,8,10,18H2,1H3
• InChIKey: TWLYIKKPVHFAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-amino-3-benzyl-1-ethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
• Synonyms: 3-(6-Amino-1-benzyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD03980962
• PubChem SID: 164287267
• PubChem CID: 2437302

CALCULATED PROPERTIES

• Acid pKa: 6.177458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.956307
• LogD (pH = 7.4): -0.2017806
• Log P: 1.0391887
• Molar Refractivity: 93.0087 cm^3
• Polarizability: 31.289581 Å^3
• Polar Surface Area: 107.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%