5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C12H6ClF3N4O3 — CID 75453640

IUPAC5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ncncc1Cl
InChIInChI=1S/C12H6ClF3N4O3/c13-8-4-17-5-18-10(8)11(21)19-6-1-2-9(20(22)23)7(3-6)12(14,15)16/h1-5H,(H,19,21)
InChIKeyMUBCNKRWZPTCDQ-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.31
Rot. Bonds3

About 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 75453640) has the molecular formula C12H6ClF3N4O3 and a molecular weight of 346.65 g/mol. Its IUPAC name is 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID75453640
Molecular FormulaC12H6ClF3N4O3
Molecular Weight346.65 g/mol
Exact Mass346.01
IUPAC Name5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ncncc1Cl
InChIInChI=1S/C12H6ClF3N4O3/c13-8-4-17-5-18-10(8)11(21)19-6-1-2-9(20(22)23)7(3-6)12(14,15)16/h1-5H,(H,19,21)
InChIKeyMUBCNKRWZPTCDQ-UHFFFAOYSA-N
XLogP3.31
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 17013766
3-chloro-N-(3-chloro-4-nitrophenyl)pyridine-4-carboxamide
CID 79118519
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
N-(3-bromo-4-nitrophenyl)-3-chloropyridine-4-carboxamide
CID 82864701
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
CID 51035704
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 75453640) is 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ncncc1Cl.
What is the InChIKey of 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is MUBCNKRWZPTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O3/c13-8-4-17-5-18-10(8)11(21)19-6-1-2-9(20(22)23)7(3-6)12(14,15)16/h1-5H,(H,19,21).
What are the key properties of 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 346.65 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 75453640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).