3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C25H17Cl2N3O4S — CID 3280124

About 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 3280124) has the molecular formula C25H17Cl2N3O4S and a molecular weight of 526.40 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
• PubChem CID: 3280124
• Molecular Formula: C25H17Cl2N3O4S
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.03
• IUPAC Name: 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
• SMILES: Cc1cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl
• InChI: InChI=1S/C25H17Cl2N3O4S/c1-15-4-3-11-30-23(15)29-24(34-18-7-10-22(27)16(2)12-18)21(25(30)31)13-20(14-28)35(32,33)19-8-5-17(26)6-9-19/h3-13H,1-2H3
• InChIKey: JCJDJFGFPSSNLX-UHFFFAOYSA-N
• XLogP: 5.75
• 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	526.40
LogP ≤ 5	5.75
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 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?

The IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 3280124) is 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

What is the SMILES notation for 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?

The canonical SMILES for 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is Cc1cc(Oc2nc3c(C)cccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl.

What is the InChIKey of 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?

The InChIKey is JCJDJFGFPSSNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O4S/c1-15-4-3-11-30-23(15)29-24(34-18-7-10-22(27)16(2)12-18)21(25(30)31)13-20(14-28)35(32,33)19-8-5-17(26)6-9-19/h3-13H,1-2H3.

What are the key properties of 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?

3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 526.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3280124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).