3-(4-methoxyphenyl)-1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine

• ChemBase ID: 60893
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=N)Nc1nc(=O)cc([nH]1)C
• InChI: InChI=1S/C13H15N5O2/c1-8-7-11(19)17-13(15-8)18-12(14)16-9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H4,14,15,16,17,18,19)
• InChIKey: RFGPNAUFFJKFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(4-methyl-6-oxo-3H-pyrimidin-2-yl)guanidine
• Synonyms: N-(4-Methoxyphenyl)-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine

Database IDs

• MDL Number: MFCD02738099
• PubChem SID: 162026634
• PubChem CID: 5733433

CALCULATED PROPERTIES

• Acid pKa: 6.7002015
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.471104
• LogD (pH = 7.4): -0.42371935
• Log P: 0.5077188
• Molar Refractivity: 87.2784 cm^3
• Polarizability: 27.886934 Å^3
• Polar Surface Area: 98.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false