2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C14H9F3N4OS — CID 18158561

IUPAC2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nccc(C(F)(F)F)n2)nc2ccccn12
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-5-18-13(20-10)23-8-9-7-12(22)21-6-2-1-3-11(21)19-9/h1-7H,8H2
InChIKeyLDFAKZDFSLEUGW-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.80
Rot. Bonds3

About 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18158561) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID18158561
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nccc(C(F)(F)F)n2)nc2ccccn12
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-5-18-13(20-10)23-8-9-7-12(22)21-6-2-1-3-11(21)19-9/h1-7H,8H2
InChIKeyLDFAKZDFSLEUGW-UHFFFAOYSA-N
XLogP2.80
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158504
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
2-(Dimethylcarbamoylmethylthio)-4-methylpyrimidine
CID 839265
7-Bromo-2-(pyrimidin-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 2715427
N-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 45776025
2-{[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 18158479
3-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,3-thiazolidin-4-one
CID 54497903
(Z)-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylprop-2-enamide
CID 142058918
2-[2-oxo-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040533
1-[2-Methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 175801485
5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 4896216
N-tert-butyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158503

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 18158561) is 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nccc(C(F)(F)F)n2)nc2ccccn12.
What is the InChIKey of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LDFAKZDFSLEUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)10-4-5-18-13(20-10)23-8-9-7-12(22)21-6-2-1-3-11(21)19-9/h1-7H,8H2.
What are the key properties of 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18158561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).