(2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine

• ChemBase ID: 5844
• Molecular Formular: C19H15N7O2
• Molecular Mass: 373.3681
• Monoisotopic Mass: 373.12872276
• SMILES: c1ncnn1Cc1cc(ccc1)C1=N/C(=N/c2cc(ccc2)[N+](=O)[O-])/N=CC1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/N=C/1\N=CCC(=N1)c1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+
• InChIKey: PLQVWKCQWFFUFJ-FCDQGJHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine
• IUPAC Traditional name: (2E)-N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine
• Synonyms: HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

Database IDs

• PubChem SID: 160969271; 99444689
• PubChem CID: 11987556

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.613258
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7595115
• LogD (pH = 7.4): 2.7597349
• Log P: 2.7597375
• Molar Refractivity: 118.0967 cm^3
• Polarizability: 37.869656 Å^3
• Polar Surface Area: 113.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -3.78
• Solubility (Water): 6.19e-02 g/l

DETAILS

DrugBank - DB08218

Drug information: experimental