1-(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)-3-phenylguanidine

• ChemBase ID: 191893
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(nc(=O)cc([nH]1)CCC)NC(=N)Nc1ccccc1
• Canonical SMILES: CCCc1cc(=O)nc([nH]1)NC(=N)Nc1ccccc1
• InChI: InChI=1S/C14H17N5O/c1-2-6-11-9-12(20)18-14(17-11)19-13(15)16-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: XCGONIMCDNHAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)-3-phenylguanidine
• IUPAC Traditional name: 1-(4-oxo-6-propyl-1H-pyrimidin-2-yl)-3-phenylguanidine

Database IDs

• PubChem SID: 164247803
• PubChem CID: 5586584

CALCULATED PROPERTIES

• Acid pKa: 6.5496106
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5938809
• LogD (pH = 7.4): 1.582254
• Log P: 1.6321203
• Molar Refractivity: 89.9402 cm^3
• Polarizability: 29.0281 Å^3
• Polar Surface Area: 89.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds