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

C19H24F3N5OS — CID 22944082

IUPAC2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C19H24F3N5OS/c20-19(21,22)15-5-4-6-16(24-15)27-12-10-26(11-13-27)9-2-1-3-14-29-18-23-8-7-17(28)25-18/h4-8H,1-3,9-14H2,(H,23,25,28)
InChIKeyIBTPNTPJNJCBPA-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.27
Rot. Bonds8

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

2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22944082) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22944082
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC Name2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1
InChIInChI=1S/C19H24F3N5OS/c20-19(21,22)15-5-4-6-16(24-15)27-12-10-26(11-13-27)9-2-1-3-14-29-18-23-8-7-17(28)25-18/h4-8H,1-3,9-14H2,(H,23,25,28)
InChIKeyIBTPNTPJNJCBPA-UHFFFAOYSA-N
XLogP3.27
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-[(6-Methylpyridin-2-yl)amino]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-one
CID 2962125
7-methyl-N-(6-methylpyridin-2-yl)-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802286
N-(6-methyl-2-pyridyl)-(R)-6-methyl-5-oxo-1-thia-4a,8-diaza-3,4-dihydro-2H,5H-naphthalene-3-carboxamide
CID 97041313
N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-sulfanylpropanamide
CID 177680976
3-cyclohexyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 45480139
1-[6-[3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propylsulfanyl]pyridin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279732
2-[3-[4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944066
2-[3-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944068
2-[(E)-4-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 22944077
2-sulfanylidene-3-[3-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propyl]-1H-pyrimidin-4-one
CID 22944088
4-hydroxy-2-[3-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22969264
2-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyridin-4-yl]piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 53689751

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one (CID 22944082) is 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCCCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)[nH]1.
What is the InChIKey of 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is IBTPNTPJNJCBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c20-19(21,22)15-5-4-6-16(24-15)27-12-10-26(11-13-27)9-2-1-3-14-29-18-23-8-7-17(28)25-18/h4-8H,1-3,9-14H2,(H,23,25,28).
What are the key properties of 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one?
2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 427.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).