6-amino-1-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 267166
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H13N3O2/c1-8-2-4-9(5-3-8)7-15-10(13)6-11(16)14-12(15)17/h2-6H,7,13H2,1H3,(H,14,16,17)
• InChIKey: BIYQNNHBRSZXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-[(4-methylphenyl)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD06260113
• PubChem SID: 164323076
• PubChem CID: 1526911

CALCULATED PROPERTIES

• Acid pKa: 9.959985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.103449
• LogD (pH = 7.4): 1.1038789
• Log P: 1.1050802
• Molar Refractivity: 73.4558 cm^3
• Polarizability: 23.895678 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%