6-amino-5-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 190172
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)/C=C/c1c(OC)cccc1)N)C
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C16H17N3O4/c1-18-14(17)13(15(21)19(2)16(18)22)11(20)9-8-10-6-4-5-7-12(10)23-3/h4-9H,17H2,1-3H3/b9-8+
• InChIKey: JYLPLIHNSYFXBC-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,3-dimethylpyrimidine-2,4-dione

Database IDs

• PubChem SID: 164246082
• PubChem CID: 5835345

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2094109
• LogD (pH = 7.4): 1.2094901
• Log P: 1.2094911
• Molar Refractivity: 95.2035 cm^3
• Polarizability: 31.948095 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds