7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C17H13F3N2OS — CID 7550641

IUPAC7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3cccc(C(F)(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C17H13F3N2OS/c1-11-5-6-15-21-13(8-16(23)22(15)9-11)10-24-14-4-2-3-12(7-14)17(18,19)20/h2-9H,10H2,1H3
InChIKeyBTPXWMDIBBATKD-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.31
Rot. Bonds3

About 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 7550641) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID7550641
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3cccc(C(F)(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C17H13F3N2OS/c1-11-5-6-15-21-13(8-16(23)22(15)9-11)10-24-14-4-2-3-12(7-14)17(18,19)20/h2-9H,10H2,1H3
InChIKeyBTPXWMDIBBATKD-UHFFFAOYSA-N
XLogP4.31
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 7550641) is 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3cccc(C(F)(F)F)c3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BTPXWMDIBBATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-11-5-6-15-21-13(8-16(23)22(15)9-11)10-24-14-4-2-3-12(7-14)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 7550641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).