2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C17H14ClFN2OS — CID 4795481

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSCc3ccc(F)cc3Cl)cc(=O)n2c1
InChIInChI=1S/C17H14ClFN2OS/c1-11-2-5-16-20-14(7-17(22)21(16)8-11)10-23-9-12-3-4-13(19)6-15(12)18/h2-8H,9-10H2,1H3
InChIKeyUHXXWKQWPHCOKT-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 4795481) has the molecular formula C17H14ClFN2OS and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID4795481
Molecular FormulaC17H14ClFN2OS
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSCc3ccc(F)cc3Cl)cc(=O)n2c1
InChIInChI=1S/C17H14ClFN2OS/c1-11-2-5-16-20-14(7-17(22)21(16)8-11)10-23-9-12-3-4-13(19)6-15(12)18/h2-8H,9-10H2,1H3
InChIKeyUHXXWKQWPHCOKT-UHFFFAOYSA-N
XLogP4.23
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 4795481) is 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSCc3ccc(F)cc3Cl)cc(=O)n2c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UHXXWKQWPHCOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2OS/c1-11-2-5-16-20-14(7-17(22)21(16)8-11)10-23-9-12-3-4-13(19)6-15(12)18/h2-8H,9-10H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 348.83 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 4795481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).