4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

C15H12ClF4N5O3 — CID 137289092

IUPAC4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C(C(F)(F)F)C1
InChIInChI=1S/C15H12ClF4N5O3/c16-10-12(22-11(23-13(10)26)7-1-2-21-9(17)5-7)25-4-3-24(14(27)28)6-8(25)15(18,19)20/h1-2,5,8H,3-4,6H2,(H,27,28)(H,22,23,26)
InChIKeyUHKKTWMTBOEVIH-UHFFFAOYSA-N
MW421.74 g/mol
LogP2.36
Rot. Bonds2

About 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid

4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (PubChem CID 137289092) has the molecular formula C15H12ClF4N5O3 and a molecular weight of 421.74 g/mol. Its IUPAC name is 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
PubChem CID137289092
Molecular FormulaC15H12ClF4N5O3
Molecular Weight421.74 g/mol
Exact Mass421.06
IUPAC Name4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C(C(F)(F)F)C1
InChIInChI=1S/C15H12ClF4N5O3/c16-10-12(22-11(23-13(10)26)7-1-2-21-9(17)5-7)25-4-3-24(14(27)28)6-8(25)15(18,19)20/h1-2,5,8H,3-4,6H2,(H,27,28)(H,22,23,26)
InChIKeyUHKKTWMTBOEVIH-UHFFFAOYSA-N
XLogP2.36
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.74
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid (CID 137289092) is 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)C(C(F)(F)F)C1.
What is the InChIKey of 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
The InChIKey is UHKKTWMTBOEVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N5O3/c16-10-12(22-11(23-13(10)26)7-1-2-21-9(17)5-7)25-4-3-24(14(27)28)6-8(25)15(18,19)20/h1-2,5,8H,3-4,6H2,(H,27,28)(H,22,23,26).
What are the key properties of 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid?
4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid has a molecular weight of 421.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-3-(trifluoromethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 137289092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).