1,3-dimethyl-6-nitro-8-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

• ChemBase ID: 81925
• Molecular Formular: C33H26N5O5P
• Molecular Mass: 603.563801
• Monoisotopic Mass: 603.16715559
• SMILES: n1(c2c(c(c(c(=O)n2c2ccccc2)[N+](=O)[O-])N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(c1=O)C)C
• Canonical SMILES: O=c1n(C)c(=O)c2c(n1C)n(c1ccccc1)c(=O)c(c2N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C33H26N5O5P/c1-35-30-27(31(39)36(2)33(35)41)28(29(38(42)43)32(40)37(30)23-15-7-3-8-16-23)34-44(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3
• InChIKey: CVSLGQCFLKCMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-nitro-8-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
• IUPAC Traditional name: 1,3-dimethyl-6-nitro-8-phenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4,7-trione
• Synonyms: 1,3-dimethyl-6-nitro-8-phenyl-5-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-2,4,7-trione

Database IDs

• MDL Number: MFCD00275772
• PubChem SID: 162069044
• PubChem CID: 2777930

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.008789
• LogD (pH = 7.4): 6.0088
• Log P: 6.0088
• Molar Refractivity: 176.4352 cm^3
• Polarizability: 63.152927 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false