3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 253120
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: n1(c(nc2c(c1=O)cccn2)S)CC=C
• Canonical SMILES: Sc1nc2ncccc2c(=O)n1CC=C
• InChI: InChI=1S/C10H9N3OS/c1-2-6-13-9(14)7-4-3-5-11-8(7)12-10(13)15/h2-5H,1,6H2,(H,11,12,15)
• InChIKey: WGKGUGAMDDNAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylpyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-allyl-2-mercaptopyrido[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06366273
• PubChem SID: 164309030
• PubChem CID: 2574887

CALCULATED PROPERTIES

• Acid pKa: 6.2674417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0288777
• LogD (pH = 7.4): 1.2244748
• Log P: 2.092063
• Molar Refractivity: 62.8742 cm^3
• Polarizability: 22.469826 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%