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

C14H9ClN2OS — CID 135045687

IUPAC3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Sc2ccc(Cl)cc2)cnc2ccccn12
InChIInChI=1S/C14H9ClN2OS/c15-10-4-6-11(7-5-10)19-12-9-16-13-3-1-2-8-17(13)14(12)18/h1-9H
InChIKeyCRGJCQBXHWJZLF-UHFFFAOYSA-N
MW288.76 g/mol
LogP3.50
Rot. Bonds2

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

3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135045687) has the molecular formula C14H9ClN2OS and a molecular weight of 288.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135045687
Molecular FormulaC14H9ClN2OS
Molecular Weight288.76 g/mol
Exact Mass288.01
IUPAC Name3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Sc2ccc(Cl)cc2)cnc2ccccn12
InChIInChI=1S/C14H9ClN2OS/c15-10-4-6-11(7-5-10)19-12-9-16-13-3-1-2-8-17(13)14(12)18/h1-9H
InChIKeyCRGJCQBXHWJZLF-UHFFFAOYSA-N
XLogP3.50
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045797
3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 46472728
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 110885527
1-[(4-chlorophenyl)methyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
CID 71462105
N-[1-(2,4-dichlorophenyl)ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 17459377
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931
N'-(2-chlorobenzoyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbohydrazide
CID 24627032
N-(4-chloro-2-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 24672239
2,3-dichloropyrido[1,2-a]pyrimidin-4-one
CID 74890119
3-(4-aminophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 71741640
N-(2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 4572245

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one (CID 135045687) is 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one is O=c1c(Sc2ccc(Cl)cc2)cnc2ccccn12.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CRGJCQBXHWJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS/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-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 288.76 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).