(Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-4-yl]methenimine oxide

• ChemBase ID: 187553
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c12n(c(=O)ccc1c(/C=[N+](/c1ccc(N(C)C)cc1)\[O-])nc(n2)NC)C
• Canonical SMILES: CNc1nc(/C=[N+](/c2ccc(cc2)N(C)C)\[O-])c2c(n1)n(C)c(=O)cc2
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-15(14-9-10-16(25)23(4)17(14)21-18)11-24(26)13-7-5-12(6-8-13)22(2)3/h5-11H,1-4H3,(H,19,20,21)/b24-11-
• InChIKey: KHNGHPWZBQGTOI-MYKKPKGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-4-yl]methenimine oxide
• IUPAC Traditional name: (Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]methenimine oxide

Database IDs

• PubChem SID: 164243463
• PubChem CID: 1765169

CALCULATED PROPERTIES

• Acid pKa: 16.328663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.352959
• LogD (pH = 7.4): 2.3563027
• Log P: 2.3563454
• Molar Refractivity: 114.7293 cm^3
• Polarizability: 36.71373 Å^3
• Polar Surface Area: 90.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn-anti isomers, 2 Tautomers
• Classification: Derivatives & analogs of Natural Compounds