1,3-bis(4-nitrophenyl)urea; 4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 128587
• Molecular Formular: C19H18N6O6
• Molecular Mass: 426.38282
• Monoisotopic Mass: 426.12878233
• SMILES: O=c1nc(cc([nH]1)C)C.[O-][N+](=O)c1ccc(cc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-].Cc1cc(C)[nH]c(=O)n1
• InChI: InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
• InChIKey: UKHWDRMMMYWSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-nitrophenyl)urea; 4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrimidin-2-one; urea, N,N'-bis(4-nitrophenyl)-
• Synonyms: Nicarbazin

Database IDs

• CAS Number: 330-95-0
• PubChem SID: 162222894
• PubChem CID: 9507
• ATC CODE: QP51AE03
• CHEMBL: 95855
• Chemspider ID: 9135
• Unique Ingredient Identifier: 11P9NUA12U
• Wikipedia Title: Nicarbazin

CALCULATED PROPERTIES

• Acid pKa: 10.99142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9986222
• LogD (pH = 7.4): 2.9985178
• Log P: 2.9986236
• Molar Refractivity: 80.7022 cm^3
• Polarizability: 27.944305 Å^3
• Polar Surface Area: 132.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true