2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine

C14H8F3N5O2 — CID 3273711

IUPAC2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)11-6-10(9-4-2-1-3-5-9)19-13(20-11)21-7-12(18-8-21)22(23)24/h1-8H
InChIKeyCGNSFSWOEPNOAX-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.26
Rot. Bonds3

About 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine

2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine (PubChem CID 3273711) has the molecular formula C14H8F3N5O2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
PubChem CID3273711
Molecular FormulaC14H8F3N5O2
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Name2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1cn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)11-6-10(9-4-2-1-3-5-9)19-13(20-11)21-7-12(18-8-21)22(23)24/h1-8H
InChIKeyCGNSFSWOEPNOAX-UHFFFAOYSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine (CID 3273711) is 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1cn(-c2nc(-c3ccccc3)cc(C(F)(F)F)n2)cn1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is CGNSFSWOEPNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O2/c15-14(16,17)11-6-10(9-4-2-1-3-5-9)19-13(20-11)21-7-12(18-8-21)22(23)24/h1-8H.
What are the key properties of 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine?
2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 335.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3273711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).