2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

C17H15FN2OS — CID 17417105

IUPAC2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H15FN2OS/c1-12-6-7-20-16(8-12)19-15(9-17(20)21)11-22-10-13-2-4-14(18)5-3-13/h2-9H,10-11H2,1H3
InChIKeyRIXNYJPUZUIFCT-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.58
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 17417105) has the molecular formula C17H15FN2OS and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID17417105
Molecular FormulaC17H15FN2OS
Molecular Weight314.38 g/mol
Exact Mass314.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccn2c(=O)cc(CSCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H15FN2OS/c1-12-6-7-20-16(8-12)19-15(9-17(20)21)11-22-10-13-2-4-14(18)5-3-13/h2-9H,10-11H2,1H3
InChIKeyRIXNYJPUZUIFCT-UHFFFAOYSA-N
XLogP3.58
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 17417105) is 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccn2c(=O)cc(CSCc3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RIXNYJPUZUIFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-12-6-7-20-16(8-12)19-15(9-17(20)21)11-22-10-13-2-4-14(18)5-3-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 314.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 17417105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).