2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C18H15BrFN3O2S — CID 42912859

IUPAC2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSCc1cc(=O)n2cc(Br)ccc2n1)NCc1ccc(F)cc1
InChIInChI=1S/C18H15BrFN3O2S/c19-13-3-6-16-22-15(7-18(25)23(16)9-13)10-26-11-17(24)21-8-12-1-4-14(20)5-2-12/h1-7,9H,8,10-11H2,(H,21,24)
InChIKeyYMRXNPBNCKQZKD-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.15
Rot. Bonds6

About 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42912859) has the molecular formula C18H15BrFN3O2S and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID42912859
Molecular FormulaC18H15BrFN3O2S
Molecular Weight436.31 g/mol
Exact Mass435.01
IUPAC Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSCc1cc(=O)n2cc(Br)ccc2n1)NCc1ccc(F)cc1
InChIInChI=1S/C18H15BrFN3O2S/c19-13-3-6-16-22-15(7-18(25)23(16)9-13)10-26-11-17(24)21-8-12-1-4-14(20)5-2-12/h1-7,9H,8,10-11H2,(H,21,24)
InChIKeyYMRXNPBNCKQZKD-UHFFFAOYSA-N
XLogP3.15
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 42912859) is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSCc1cc(=O)n2cc(Br)ccc2n1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YMRXNPBNCKQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2S/c19-13-3-6-16-22-15(7-18(25)23(16)9-13)10-26-11-17(24)21-8-12-1-4-14(20)5-2-12/h1-7,9H,8,10-11H2,(H,21,24).
What are the key properties of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 436.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42912859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).