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

• ChemBase ID: 267655
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H13N3O3/c1-18-9-4-2-3-8(5-9)7-15-10(13)6-11(16)14-12(15)17/h2-6H,7,13H2,1H3,(H,14,16,17)
• InChIKey: SGKXVMBCGVGPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06260111
• PubChem SID: 164323565
• PubChem CID: 1526909

CALCULATED PROPERTIES

• Acid pKa: 9.959982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43235627
• LogD (pH = 7.4): 0.43278614
• Log P: 0.4339876
• Molar Refractivity: 74.8778 cm^3
• Polarizability: 24.677372 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 0.36

Product Information

• Purity: 95%