(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

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=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+
InChIKeyBLYTURIVLZZIFN-NBVRZTHBSA-N
MW433.47 g/mol
LogP5.04
Rot. Bonds4

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 CID6250960
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)c1C
InChIInChI=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+
InChIKeyBLYTURIVLZZIFN-NBVRZTHBSA-N
XLogP5.04
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).