6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 311964
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c([nH]c(=O)cc1N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
• InChIKey: OQQZKAPKMXBJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}-3H-pyrimidin-4-one
• Synonyms: 6-amino-2-[(4-methylbenzyl)thio]-4(3H)-pyrimidinone

Database IDs

• CAS Number: 166751-35-5
• MDL Number: MFCD02232611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4972224
• LogD (pH = 7.4): 2.4755142
• Log P: 2.4977539
• Molar Refractivity: 79.908 cm^3
• Polarizability: 26.489882 Å^3
• Polar Surface Area: 67.48 Å^2