4-(3-chlorophenyl)-1,7-diethyl-1H,2H-pyrido[2,3-d]pyrimidin-2-one

• ChemBase ID: 154111
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: CCc1ccc2c(nc(=O)n(c2n1)CC)c1cccc(c1)Cl
• Canonical SMILES: CCc1ccc2c(n1)n(CC)c(=O)nc2c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3
• InChIKey: MNHXYNNKDDXKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-1,7-diethyl-1H,2H-pyrido[2,3-d]pyrimidin-2-one
• IUPAC Traditional name: 4-(3-chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2-one
• Synonyms: 4-(3-Chlorophenyl)-1,7-diethylpyrido[2,3-d]pyrimidin-2(1H)-one; YM 976

Database IDs

• CAS Number: 191219-80-4
• MDL Number: MFCD04113219
• PubChem SID: 24724671; 162248250
• PubChem CID: 6604918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9496558
• LogD (pH = 7.4): 3.9498262
• Log P: 3.9498284
• Molar Refractivity: 87.1746 cm^3
• Polarizability: 33.034042 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: yellow
• Melting Point: 132.7-134.0 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H16N3OCl

DETAILS

Sigma Aldrich - Y4877

Biochem/physiol Actions
Phosphodiesterase type IV (PDE4) inhibitor. Exhibits anti-inflammatory activity without emesis. PDE4 inhibitors are of interest for asthma.