2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C24H14BrN5O2 — CID 4729278

About 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729278) has the molecular formula C24H14BrN5O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 4729278
• Molecular Formula: C24H14BrN5O2
• Molecular Weight: 484.31 g/mol
• Exact Mass: 483.03
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H14BrN5O2/c25-16-8-10-17(11-9-16)32-23-18(24(31)30-12-4-3-7-21(30)29-23)13-15(14-26)22-27-19-5-1-2-6-20(19)28-22/h1-13H,(H,27,28)
• InChIKey: ADZWYAJKRUFDOF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.31
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729278) is 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#CC(=Cc1c(Oc2ccc(Br)cc2)nc2ccccn2c1=O)c1nc2ccccc2[nH]1.

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

The InChIKey is ADZWYAJKRUFDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN5O2/c25-16-8-10-17(11-9-16)32-23-18(24(31)30-12-4-3-7-21(30)29-23)13-15(14-26)22-27-19-5-1-2-6-20(19)28-22/h1-13H,(H,27,28).

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

2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 484.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).