2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C27H22BrN3O4S — CID 4729315

About 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729315) has the molecular formula C27H22BrN3O4S and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 4729315
• Molecular Formula: C27H22BrN3O4S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.05
• IUPAC Name: 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)c1
• InChI: InChI=1S/C27H22BrN3O4S/c1-17(2)22-12-7-18(3)14-24(22)35-26-23(27(32)31-13-5-4-6-25(31)30-26)15-21(16-29)36(33,34)20-10-8-19(28)9-11-20/h4-15,17H,1-3H3
• InChIKey: DLZRTOPINLFGPP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	6.02
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 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729315) is 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1ccc(C(C)C)c(Oc2nc3ccccn3c(=O)c2C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)c1.

What is the InChIKey of 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is DLZRTOPINLFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O4S/c1-17(2)22-12-7-18(3)14-24(22)35-26-23(27(32)31-13-5-4-6-25(31)30-26)15-21(16-29)36(33,34)20-10-8-19(28)9-11-20/h4-15,17H,1-3H3.

What are the key properties of 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 564.46 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)sulfonyl-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).