5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 128779
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: O=c1[nH]c(ncc1Cc1ccc2OCOc2c1)NCCSCc1[nH]cnc1C
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1ncc(c(=O)[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
• InChIKey: YTBDPHYVGACIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-3H-pyrimidin-4-one
• Synonyms: Oxmetidine

Database IDs

• CAS Number: 72830-39-8
• PubChem SID: 162223083
• PubChem CID: 51710
• Chemspider ID: 46799
• Unique Ingredient Identifier: Z504D030RF
• Wikipedia Title: Oxmetidine

CALCULATED PROPERTIES

• Acid pKa: 11.35717
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4791382
• LogD (pH = 7.4): 1.2296511
• Log P: 1.2793612
• Molar Refractivity: 107.1086 cm^3
• Polarizability: 40.89593 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true