3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C26H18ClN5O2 — CID 3725948

About 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3725948) has the molecular formula C26H18ClN5O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3725948
• Molecular Formula: C26H18ClN5O2
• Molecular Weight: 467.92 g/mol
• Exact Mass: 467.11
• IUPAC Name: 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1cccn2c(=O)c(C=C(C#N)c3nc4ccccc4n3C)c(Oc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C26H18ClN5O2/c1-16-6-5-13-32-23(16)30-25(34-19-11-9-18(27)10-12-19)20(26(32)33)14-17(15-28)24-29-21-7-3-4-8-22(21)31(24)2/h3-14H,1-2H3
• InChIKey: YTWCYDFHTBQWPK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.92
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 3725948) is 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cc1cccn2c(=O)c(C=C(C#N)c3nc4ccccc4n3C)c(Oc3ccc(Cl)cc3)nc12.

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

The InChIKey is YTWCYDFHTBQWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2/c1-16-6-5-13-32-23(16)30-25(34-19-11-9-18(27)10-12-19)20(26(32)33)14-17(15-28)24-29-21-7-3-4-8-22(21)31(24)2/h3-14H,1-2H3.

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

3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 467.92 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).