3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one

C14H9BrN2OS — CID 135045797

IUPAC3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Sc2ccc(Br)cc2)cnc2ccccn12
InChIInChI=1S/C14H9BrN2OS/c15-10-4-6-11(7-5-10)19-12-9-16-13-3-1-2-8-17(13)14(12)18/h1-9H
InChIKeyYZAGBJHHXZZNNZ-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.61
Rot. Bonds2

About 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one

3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135045797) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135045797
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Sc2ccc(Br)cc2)cnc2ccccn12
InChIInChI=1S/C14H9BrN2OS/c15-10-4-6-11(7-5-10)19-12-9-16-13-3-1-2-8-17(13)14(12)18/h1-9H
InChIKeyYZAGBJHHXZZNNZ-UHFFFAOYSA-N
XLogP3.61
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045687
3-[(4-bromophenyl)methylsulfanyl]imidazo[1,2-a]pyridine
CID 155931273
N-[(4-bromophenyl)methyl]-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 99176967
3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
3-[6-(methyldisulfanyl)hexyl]pyrido[1,2-a]pyrimidin-4-one
CID 143696586
(5-bromo-2-pyridinyl)-imidazo[1,2-a]pyridin-3-ylmethanone
CID 148877305
3-(4-aminophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 71741640
N-[(5-bromo-2-fluorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 46472876
(4-bromo-2-pyridinyl)-imidazo[1,2-a]pyridin-3-ylmethanone
CID 147993971
(5-bromo-2-hydroxyphenyl)-imidazo[1,2-a]pyridin-3-ylmethanone
CID 175903607
2-(4-bromophenyl)sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021117

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one (CID 135045797) is 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one is O=c1c(Sc2ccc(Br)cc2)cnc2ccccn12.
What is the InChIKey of 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YZAGBJHHXZZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c15-10-4-6-11(7-5-10)19-12-9-16-13-3-1-2-8-17(13)14(12)18/h1-9H.
What are the key properties of 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 333.21 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135045797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).