1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea

• ChemBase ID: 612238
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(c(cnc1c1ccc(NC(=O)NCC)cc1)C)N(C)C
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H21N5O/c1-5-17-16(22)19-13-8-6-12(7-9-13)14-18-10-11(2)15(20-14)21(3)4/h6-10H,5H2,1-4H3,(H2,17,19,22)
• InChIKey: YDYRMTIPAATJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea
• IUPAC Traditional name: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-3-ethylurea
• Synonyms: N-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]phenyl}-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1500576
• LogD (pH = 7.4): 3.3679948
• Log P: 3.3716402
• Molar Refractivity: 101.1017 cm^3
• Polarizability: 33.248344 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.72
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4