1,3-dimethyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase ID: 85283
• Molecular Formular: C33H28N5O2P
• Molecular Mass: 557.581481
• Monoisotopic Mass: 557.19806179
• SMILES: n1(c(=O)n(c2c(c(cc(n2)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)Nc2ccccc2)c1=O)C)C
• Canonical SMILES: O=c1n(C)c2nc(cc(c2c(=O)n1C)Nc1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H28N5O2P/c1-37-31-30(32(39)38(2)33(37)40)28(34-24-15-7-3-8-16-24)23-29(35-31)36-41(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3,(H,34,35)
• InChIKey: CZXIDYMLMMBIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-(phenylamino)-7-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4-dione
• Synonyms: 5-anilino-1,3-dimethyl-7-[(triphenyl-lambda~5~-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01566967
• PubChem SID: 162072399
• PubChem CID: 2786082

CALCULATED PROPERTIES

• Acid pKa: 16.686804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 8.670398
• LogD (pH = 7.4): 8.6704
• Log P: 8.6704
• Molar Refractivity: 164.4984 cm^3
• Polarizability: 61.6465 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false