1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

• ChemBase ID: 267010
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: n1(c(=O)n(c2c(c1=O)cc(SC(=O)N(C)C)cn2)C)C
• Canonical SMILES: O=C(N(C)C)Sc1cnc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C12H14N4O3S/c1-14(2)12(19)20-7-5-8-9(13-6-7)15(3)11(18)16(4)10(8)17/h5-6H,1-4H3
• InChIKey: NJHCKBMHHOFFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• IUPAC Traditional name: 1-({1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide
• Synonyms: 1-({1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-6-yl}sulfanyl)-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD16040112
• PubChem SID: 164322920
• PubChem CID: 47002900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40709564
• LogD (pH = 7.4): 0.4070969
• Log P: 0.4070969
• Molar Refractivity: 75.9911 cm^3
• Polarizability: 28.16761 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%