4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid

C6H2Cl4N2O2 — CID 165467229

IUPAC4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(Cl)(Cl)Cl)nc1Cl
InChIInChI=1S/C6H2Cl4N2O2/c7-3-2(4(13)14)1-11-5(12-3)6(8,9)10/h1H,(H,13,14)
InChIKeyFNIVDVVTHZJYJR-UHFFFAOYSA-N
MW275.91 g/mol
LogP2.65
Rot. Bonds1

About 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid

4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid (PubChem CID 165467229) has the molecular formula C6H2Cl4N2O2 and a molecular weight of 275.91 g/mol. Its IUPAC name is 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid
PubChem CID165467229
Molecular FormulaC6H2Cl4N2O2
Molecular Weight275.91 g/mol
Exact Mass273.89
IUPAC Name4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(Cl)(Cl)Cl)nc1Cl
InChIInChI=1S/C6H2Cl4N2O2/c7-3-2(4(13)14)1-11-5(12-3)6(8,9)10/h1H,(H,13,14)
InChIKeyFNIVDVVTHZJYJR-UHFFFAOYSA-N
XLogP2.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(trichloromethyl)pyrimidine-5-carboxylic acid
CID 165466688
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid;methyl 2-tert-butyl-4-chloropyrimidine-5-carboxylate
CID 167586917
4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
CID 117225342
4-chloro-2-pyridin-2-ylpyrimidine-5-carboxylic acid
CID 28811995
4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 22831559
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
5-chloro-4-fluoro-2-(trichloromethyl)pyrimidine
CID 54399930
1,5-dichloroisoquinoline-4-carboxylic acid
CID 84703045
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58542523
6-chloro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 83668537
6-(tert-butylamino)-2-chloropyridine-3-carboxylic acid
CID 156695510

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid (CID 165467229) is 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(Cl)(Cl)Cl)nc1Cl.
What is the InChIKey of 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is FNIVDVVTHZJYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl4N2O2/c7-3-2(4(13)14)1-11-5(12-3)6(8,9)10/h1H,(H,13,14).
What are the key properties of 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid?
4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 275.91 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trichloromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165467229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).