4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide

C17H14BrN3O2S — CID 42928347

IUPAC4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C17H14BrN3O2S/c18-13-5-6-15-20-14(7-16(22)21(15)8-13)10-24-9-11-1-3-12(4-2-11)17(19)23/h1-8H,9-10H2,(H2,19,23)
InChIKeyXDKAKFZEWPUXPX-UHFFFAOYSA-N
MW404.29 g/mol
LogP2.99
Rot. Bonds5

About 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide

4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide (PubChem CID 42928347) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide
PubChem CID42928347
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C17H14BrN3O2S/c18-13-5-6-15-20-14(7-16(22)21(15)8-13)10-24-9-11-1-3-12(4-2-11)17(19)23/h1-8H,9-10H2,(H2,19,23)
InChIKeyXDKAKFZEWPUXPX-UHFFFAOYSA-N
XLogP2.99
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide?
The IUPAC name of 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide (CID 42928347) is 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide?
The canonical SMILES for 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide is NC(=O)c1ccc(CSCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide?
The InChIKey is XDKAKFZEWPUXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c18-13-5-6-15-20-14(7-16(22)21(15)8-13)10-24-9-11-1-3-12(4-2-11)17(19)23/h1-8H,9-10H2,(H2,19,23).
What are the key properties of 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide?
4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide has a molecular weight of 404.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide is sourced from PubChem (CID 42928347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).