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

C25H17N5O3 — CID 4729326

IUPAC2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCOc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H17N5O3/c1-32-20-10-4-5-11-21(20)33-24-17(25(31)30-13-7-6-12-22(30)29-24)14-16(15-26)23-27-18-8-2-3-9-19(18)28-23/h2-14H,1H3,(H,27,28)
InChIKeyXABMVKHRDFTMFL-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.44
Rot. Bonds5

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

2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729326) has the molecular formula C25H17N5O3 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
PubChem CID4729326
Molecular FormulaC25H17N5O3
Molecular Weight435.44 g/mol
Exact Mass435.13
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
SMILESCOc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H17N5O3/c1-32-20-10-4-5-11-21(20)33-24-17(25(31)30-13-7-6-12-22(30)29-24)14-16(15-26)23-27-18-8-2-3-9-19(18)28-23/h2-14H,1H3,(H,27,28)
InChIKeyXABMVKHRDFTMFL-UHFFFAOYSA-N
XLogP4.44
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 6250960
2-(1H-benzimidazol-2-yl)-3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729278
3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 4729327
(E)-2-cyano-N-cyclopentyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2011782
(E)-2-cyano-N-cyclohexyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2005296
2-(1,3-benzothiazol-2-yl)-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729295
(E)-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 6198844
3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 4729296
3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 4729298
2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
CID 3704634
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838312

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729326) is 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is COc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
The InChIKey is XABMVKHRDFTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O3/c1-32-20-10-4-5-11-21(20)33-24-17(25(31)30-13-7-6-12-22(30)29-24)14-16(15-26)23-27-18-8-2-3-9-19(18)28-23/h2-14H,1H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 435.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).