methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate

• ChemBase ID: 194190
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: c1(nc(=O)cc([nH]1)CC(=O)OC)/N=C(\Nc1ccccc1)/N
• Canonical SMILES: COC(=O)Cc1[nH]c(/N=C(\Nc2ccccc2)/N)nc(=O)c1
• InChI: InChI=1S/C14H15N5O3/c1-22-12(21)8-10-7-11(20)18-14(17-10)19-13(15)16-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H4,15,16,17,18,19,20)
• InChIKey: MWTPCPRKXVJBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3,6-dihydropyrimidin-4-yl}acetate
• IUPAC Traditional name: methyl 2-{2-[(Z)-[amino(1-phenylamino)methylidene]amino]-6-oxo-3H-pyrimidin-4-yl}acetate

Database IDs

• PubChem SID: 164250100
• PubChem CID: 5737069

CALCULATED PROPERTIES

• Acid pKa: 4.364689
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.0887446
• LogD (pH = 7.4): 0.11860747
• Log P: 0.11845991
• Molar Refractivity: 81.3269 cm^3
• Polarizability: 29.85168 Å^3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds