2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C26H21N3O4S — CID 5143189

IUPAC2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H21N3O4S/c1-17-12-18(2)14-20(13-17)33-25-23(26(30)29-11-7-8-19(3)24(29)28-25)15-22(16-27)34(31,32)21-9-5-4-6-10-21/h4-15H,1-3H3
InChIKeyWJOLDWQADMNGJK-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.75
Rot. Bonds5

About 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 5143189) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID5143189
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H21N3O4S/c1-17-12-18(2)14-20(13-17)33-25-23(26(30)29-11-7-8-19(3)24(29)28-25)15-22(16-27)34(31,32)21-9-5-4-6-10-21/h4-15H,1-3H3
InChIKeyWJOLDWQADMNGJK-UHFFFAOYSA-N
XLogP4.75
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3804459
(E)-2-(benzenesulfonyl)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2020940
(Z)-2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2033184
(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1290522
3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280124
2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729346
(E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 6148127
2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 45128394
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
2-cyano-N-cyclohexyl-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3977681
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 1402992
3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3787291

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 5143189) is 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is WJOLDWQADMNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-17-12-18(2)14-20(13-17)33-25-23(26(30)29-11-7-8-19(3)24(29)28-25)15-22(16-27)34(31,32)21-9-5-4-6-10-21/h4-15H,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 471.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5143189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).