4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine

C16H12F3N5O4 — CID 15993278

IUPAC4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C16H12F3N5O4/c1-27-11-4-3-9(5-12(11)28-2)10-6-13(16(17,18)19)22-15(21-10)23-7-14(20-8-23)24(25)26/h3-8H,1-2H3
InChIKeyUJJVFNULZDNJEP-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.27
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 15993278) has the molecular formula C16H12F3N5O4 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID15993278
Molecular FormulaC16H12F3N5O4
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C16H12F3N5O4/c1-27-11-4-3-9(5-12(11)28-2)10-6-13(16(17,18)19)22-15(21-10)23-7-14(20-8-23)24(25)26/h3-8H,1-2H3
InChIKeyUJJVFNULZDNJEP-UHFFFAOYSA-N
XLogP3.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 15993278) is 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(-n3cnc([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is UJJVFNULZDNJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O4/c1-27-11-4-3-9(5-12(11)28-2)10-6-13(16(17,18)19)22-15(21-10)23-7-14(20-8-23)24(25)26/h3-8H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 395.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 15993278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).