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

C15H11F3N4OS — CID 18158517

IUPAC8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2c1
InChIInChI=1S/C15H11F3N4OS/c1-9-3-5-22-12(6-9)20-10(7-13(22)23)8-24-14-19-4-2-11(21-14)15(16,17)18/h2-7H,8H2,1H3
InChIKeyXHSCAAGULUMCKS-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.10
Rot. Bonds3

About 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18158517) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID18158517
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2c1
InChIInChI=1S/C15H11F3N4OS/c1-9-3-5-22-12(6-9)20-10(7-13(22)23)8-24-14-19-4-2-11(21-14)15(16,17)18/h2-7H,8H2,1H3
InChIKeyXHSCAAGULUMCKS-UHFFFAOYSA-N
XLogP3.10
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 18158517) is 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CSc3nccc(C(F)(F)F)n3)nc2c1.
What is the InChIKey of 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XHSCAAGULUMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c1-9-3-5-22-12(6-9)20-10(7-13(22)23)8-24-14-19-4-2-11(21-14)15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 352.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18158517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).