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

• ChemBase ID: 60898
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c1(nc(=O)cc([nH]1)C)NC(=N)NCc1occc1
• Canonical SMILES: N=C(Nc1nc(=O)cc([nH]1)C)NCc1ccco1
• InChI: InChI=1S/C11H13N5O2/c1-7-5-9(17)15-11(14-7)16-10(12)13-6-8-3-2-4-18-8/h2-5H,6H2,1H3,(H4,12,13,14,15,16,17)
• InChIKey: XHJCTYOXAVBKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103556
• PubChem SID: 162026639
• PubChem CID: 16421985

CALCULATED PROPERTIES

• Acid pKa: 6.682733
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.4944127
• LogD (pH = 7.4): -2.24655
• Log P: -0.4548983
• Molar Refractivity: 76.2603 cm^3
• Polarizability: 24.117214 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false