(E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C26H20ClN3O4S — CID 6148127

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

(E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 6148127) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 6148127
• Molecular Formula: C26H20ClN3O4S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.09
• IUPAC Name: (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C26H20ClN3O4S/c1-16-6-11-23(18(3)13-16)34-25-22(26(31)30-12-4-5-17(2)24(30)29-25)14-21(15-28)35(32,33)20-9-7-19(27)8-10-20/h4-14H,1-3H3/b21-14+
• InChIKey: MCAHIYMNKRZCLU-KGENOOAVSA-N
• XLogP: 5.40
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of (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) is (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is MCAHIYMNKRZCLU-KGENOOAVSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-16-6-11-23(18(3)13-16)34-25-22(26(31)30-12-4-5-17(2)24(30)29-25)14-21(15-28)35(32,33)20-9-7-19(27)8-10-20/h4-14H,1-3H3/b21-14+.

What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

(E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 505.98 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-chlorophenyl)sulfonyl-3-[2-(2,4-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6148127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).