5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

C14H12ClF4N5O — CID 137288971

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN[C@@H](C(F)(F)F)C2)c1Cl
InChIInChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-8(6-24)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)/t8-/m1/s1
InChIKeyGERYXCAUHQJVNA-MRVPVSSYSA-N
MW377.73 g/mol
LogP1.96
Rot. Bonds2

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 137288971) 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-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID137288971
Molecular FormulaC14H12ClF4N5O
Molecular Weight377.73 g/mol
Exact Mass377.07
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN[C@@H](C(F)(F)F)C2)c1Cl
InChIInChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-8(6-24)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)/t8-/m1/s1
InChIKeyGERYXCAUHQJVNA-MRVPVSSYSA-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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Related Compounds

2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 11762405
3-methyl-2-[(2R)-2-methylpiperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
CID 25004597
3-methyl-2-[(2S)-2-methylpiperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
CID 25004926
N~2~-methyl-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide
CID 56883883
2-[(Pyridin-4-ylmethyl)-amino]-6-trifluoromethyl-pyrimidin-4-ol
CID 136048723
4-[1-(cyclopropylmethyl)piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881700
4-(1-cyclopentylpiperidin-2-yl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881743
N-cyclohexyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288515
5-chloro-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrimidin-6-one
CID 135482587
2-(2-oxopiperazin-1-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]acetamide
CID 60194527
6-{[4-(sec-butyl)piperazino]methyl}-2-(3-pyridyl)-4(3H)-pyrimidinone
CID 136087972
N-pentan-3-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288581

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 137288971) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccnc(F)c2)nc(N2CCN[C@@H](C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is GERYXCAUHQJVNA-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12ClF4N5O/c15-10-12(24-4-3-20-8(6-24)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)/t8-/m1/s1.
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-[(3R)-3-(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-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137288971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).