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

C26H19N5O3 — CID 4729327

IUPAC3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C26H19N5O3/c1-30-20-10-4-3-9-19(20)28-24(30)17(16-27)15-18-25(34-22-12-6-5-11-21(22)33-2)29-23-13-7-8-14-31(23)26(18)32/h3-15H,1-2H3
InChIKeyRHVFOCHOMSOODY-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.45
Rot. Bonds5

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

3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4729327) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID4729327
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Name3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C26H19N5O3/c1-30-20-10-4-3-9-19(20)28-24(30)17(16-27)15-18-25(34-22-12-6-5-11-21(22)33-2)29-23-13-7-8-14-31(23)26(18)32/h3-15H,1-2H3
InChIKeyRHVFOCHOMSOODY-UHFFFAOYSA-N
XLogP4.45
TPSA94.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(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-(1H-benzimidazol-2-yl)-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 4729326
3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3778670
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3725948
(E)-2-cyano-N-cyclopentyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2011782
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(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)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 6250960
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 4729327) is 3-[2-(2-methoxyphenoxy)-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-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is COc1ccccc1Oc1nc2ccccn2c(=O)c1C=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is RHVFOCHOMSOODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3/c1-30-20-10-4-3-9-19(20)28-24(30)17(16-27)15-18-25(34-22-12-6-5-11-21(22)33-2)29-23-13-7-8-14-31(23)26(18)32/h3-15H,1-2H3.
What are the key properties of 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 449.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4729327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).