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

• ChemBase ID: 81955
• Molecular Formular: C28H24N5O5P
• Molecular Mass: 541.494421
• Monoisotopic Mass: 541.15150552
• SMILES: n1(c2c(c(c(c(=O)n2C)[N+](=O)[O-])N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(c1=O)C)C
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)c(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c(c(=O)n2C)[N+](=O)[O-]
• InChI: InChI=1S/C28H24N5O5P/c1-30-25-22(26(34)32(3)28(36)31(25)2)23(24(27(30)35)33(37)38)29-39(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3
• InChIKey: BLNDTZRUFPSJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trimethyl-6-nitro-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
• IUPAC Traditional name: 1,3,8-trimethyl-6-nitro-5-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4,7-trione
• Synonyms: 1,3,8-trimethyl-6-nitro-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: MFCD00276829
• PubChem SID: 162069074
• PubChem CID: 2777962

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3270855
• LogD (pH = 7.4): 4.3271
• Log P: 4.3271
• Molar Refractivity: 156.6576 cm^3
• Polarizability: 55.439217 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false