4-oxo-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 229020
• Molecular Formular: C16H10N6O2S
• Molecular Mass: 350.3546
• Monoisotopic Mass: 350.05859459
• SMILES: c1(n(nnn1)c1ccccc1)Sc1c(c(=O)n2c(n1)cccc2)C=O
• Canonical SMILES: O=Cc1c(Sc2nnnn2c2ccccc2)nc2n(c1=O)cccc2
• InChI: InChI=1S/C16H10N6O2S/c23-10-12-14(17-13-8-4-5-9-21(13)15(12)24)25-16-18-19-20-22(16)11-6-2-1-3-7-11/h1-10H
• InChIKey: VKKBYUFPWVKCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 4-oxo-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 4-Oxo-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD02673364
• PubChem SID: 164284930
• PubChem CID: 2111480

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.102756
• LogD (pH = 7.4): 2.102756
• Log P: 2.102756
• Molar Refractivity: 106.4679 cm^3
• Polarizability: 35.17343 Å^3
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%