3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C25H24N6O2 — CID 3778670

IUPAC3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCC1CN(c2nc3ccccn3c(=O)c2C=C(C#N)c2nc3ccccc3n2C)CC(C)O1
InChIInChI=1S/C25H24N6O2/c1-16-14-30(15-17(2)33-16)24-19(25(32)31-11-7-6-10-22(31)28-24)12-18(13-26)23-27-20-8-4-5-9-21(20)29(23)3/h4-12,16-17H,14-15H2,1-3H3
InChIKeyHODHKNLXLNLCRE-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.26
Rot. Bonds3

About 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3778670) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID3778670
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCC1CN(c2nc3ccccn3c(=O)c2C=C(C#N)c2nc3ccccc3n2C)CC(C)O1
InChIInChI=1S/C25H24N6O2/c1-16-14-30(15-17(2)33-16)24-19(25(32)31-11-7-6-10-22(31)28-24)12-18(13-26)23-27-20-8-4-5-9-21(20)29(23)3/h4-12,16-17H,14-15H2,1-3H3
InChIKeyHODHKNLXLNLCRE-UHFFFAOYSA-N
XLogP3.26
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 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) is 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is CC1CN(c2nc3ccccn3c(=O)c2C=C(C#N)c2nc3ccccc3n2C)CC(C)O1.
What is the InChIKey of 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is HODHKNLXLNLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-16-14-30(15-17(2)33-16)24-19(25(32)31-11-7-6-10-22(31)28-24)12-18(13-26)23-27-20-8-4-5-9-21(20)29(23)3/h4-12,16-17H,14-15H2,1-3H3.
What are the key properties of 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 440.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3778670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).