2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C11H8F3N3OS — CID 135561708

IUPAC2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cccnc2)[nH]1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-4-9(18)17-10(16-8)19-6-7-2-1-3-15-5-7/h1-5H,6H2,(H,16,17,18)
InChIKeyUNHBUKPYWOPICO-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.48
Rot. Bonds3

About 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561708) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561708
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2cccnc2)[nH]1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)8-4-9(18)17-10(16-8)19-6-7-2-1-3-15-5-7/h1-5H,6H2,(H,16,17,18)
InChIKeyUNHBUKPYWOPICO-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyridin-2-Yl-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol
CID 135418937
6-Methyl-2-(3-pyridinyl)-4-pyrimidinol
CID 135439676
2-(Pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135410009
3-Methyl-2-(pyridin-3-ylmethylsulfanyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7161991
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(2E,5Z)-5-(3-fluorobenzylidene)-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135506644
6-propyl-2-[(3-pyridinylmethyl)sulfanyl]-4(3H)-pyrimidinone
CID 135473428
5-[[6-(Trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
CID 166951754
6-ethyl-2-((pyridin-3-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561573
2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1,3-thiazol-4(5H)-one
CID 135402702
6-methyl-2-(pyridin-4-yl)pyrimidin-4(3H)-one
CID 135472977

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561708) is 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2cccnc2)[nH]1.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UNHBUKPYWOPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)8-4-9(18)17-10(16-8)19-6-7-2-1-3-15-5-7/h1-5H,6H2,(H,16,17,18).
What are the key properties of 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 287.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).