N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

• ChemBase ID: 286138
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c12nc(ncc2CSc2c1cccc2)NC
• Canonical SMILES: CNc1ncc2c(n1)c1ccccc1SC2
• InChI: InChI=1S/C12H11N3S/c1-13-12-14-6-8-7-16-10-5-3-2-4-9(10)11(8)15-12/h2-6H,7H2,1H3,(H,13,14,15)
• InChIKey: NYLVQAFTSUVCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD18361715
• PubChem SID: 180671669
• PubChem CID: 63550137

CALCULATED PROPERTIES

• Acid pKa: 16.443972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5058796
• LogD (pH = 7.4): 2.509989
• Log P: 2.5100417
• Molar Refractivity: 68.989 cm^3
• Polarizability: 26.657099 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%