5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

C14H12ClF4N5O — CID 137288969

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCNCC2C(F)(F)F)c1Cl
InChIInChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-6-8(24)14(17,18)19)22-11(23-13(10)25)7-1-2-21-9(16)5-7/h1-2,5,8,20H,3-4,6H2,(H,22,23,25)
InChIKeyWSUVGOGWBGVLGI-UHFFFAOYSA-N
MW377.73 g/mol
LogP1.96
Rot. Bonds2

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137288969) has the molecular formula C14H12ClF4N5O and a molecular weight of 377.73 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID137288969
Molecular FormulaC14H12ClF4N5O
Molecular Weight377.73 g/mol
Exact Mass377.07
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCNCC2C(F)(F)F)c1Cl
InChIInChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-6-8(24)14(17,18)19)22-11(23-13(10)25)7-1-2-21-9(16)5-7/h1-2,5,8,20H,3-4,6H2,(H,22,23,25)
InChIKeyWSUVGOGWBGVLGI-UHFFFAOYSA-N
XLogP1.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 51.96
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 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 137288969) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCNCC2C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is WSUVGOGWBGVLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-6-8(24)14(17,18)19)22-11(23-13(10)25)7-1-2-21-9(16)5-7/h1-2,5,8,20H,3-4,6H2,(H,22,23,25).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 377.73 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[2-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137288969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).