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

C26H19N5O2 — CID 6250960

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

(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 6250960) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 6250960
• Molecular Formula: C26H19N5O2
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.15
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1C
• InChI: InChI=1S/C26H19N5O2/c1-16-8-7-11-22(17(16)2)33-25-19(26(32)31-13-6-5-12-23(31)30-25)14-18(15-27)24-28-20-9-3-4-10-21(20)29-24/h3-14H,1-2H3,(H,28,29)/b18-14+
• InChIKey: BLYTURIVLZZIFN-NBVRZTHBSA-N
• XLogP: 5.04
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	5.04
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 (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 6250960) is (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1C.

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

The InChIKey is BLYTURIVLZZIFN-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H19N5O2/c1-16-8-7-11-22(17(16)2)33-25-19(26(32)31-13-6-5-12-23(31)30-25)14-18(15-27)24-28-20-9-3-4-10-21(20)29-24/h3-14H,1-2H3,(H,28,29)/b18-14+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 433.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 6250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).