N-butyl-N-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 509146
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-4-5-10-22(12-13-8-6-7-9-14(13)19)17(24)15-11-16(23)21(3)18(25)20(15)2/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: MFYNVSBORJXJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-butyl-N-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-butyl-N-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0511708
• LogD (pH = 7.4): 2.0511713
• Log P: 2.0511713
• Molar Refractivity: 93.3862 cm^3
• Polarizability: 34.798874 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.06
• Polar Surface Area: 64.31 Å^2
• Rotatable Bonds: 6