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

C25H16ClN5O2 — CID 4729296

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

3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4729296) has the molecular formula C25H16ClN5O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 4729296
• Molecular Formula: C25H16ClN5O2
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.10
• IUPAC Name: 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cn1c(C(C#N)=Cc2c(Oc3ccccc3Cl)nc3ccccn3c2=O)nc2ccccc21
• InChI: InChI=1S/C25H16ClN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3
• InChIKey: YJXXCXVUIKKTIP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.89
LogP ≤ 5	5.09
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-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 4729296) is 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=Cc2c(Oc3ccccc3Cl)nc3ccccn3c2=O)nc2ccccc21.

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

The InChIKey is YJXXCXVUIKKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2/c1-30-20-10-4-3-9-19(20)28-23(30)16(15-27)14-17-24(33-21-11-5-2-8-18(21)26)29-22-12-6-7-13-31(22)25(17)32/h2-14H,1H3.

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

3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 453.89 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).