propan-2-yl 2-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}acetate

• ChemBase ID: 191770
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(NC(=N)Nc2ccc(CC(=O)OC(C)C)cc2)nc(cc(n1)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)CC(=O)OC(C)C
• InChI: InChI=1S/C18H23N5O2/c1-11(2)25-16(24)10-14-5-7-15(8-6-14)22-17(19)23-18-20-12(3)9-13(4)21-18/h5-9,11H,10H2,1-4H3,(H3,19,20,21,22,23)
• InChIKey: OHBHFJWVCSTFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}acetate
• IUPAC Traditional name: isopropyl 2-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]phenyl}acetate

Database IDs

• PubChem SID: 164247680
• PubChem CID: 5736210

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9464436
• LogD (pH = 7.4): 2.6806657
• Log P: 2.706358
• Molar Refractivity: 109.5622 cm^3
• Polarizability: 36.478275 Å^3
• Polar Surface Area: 99.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds