2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile

C17H9N7 — CID 168610794

IUPAC2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIInChI=1S/C17H9N7/c18-8-13(9-19)15(10-20)22-14-4-2-12(3-5-14)16-11-24-7-1-6-21-17(24)23-16/h1-7,11,22H
InChIKeyHAAJNEIYLLHSRO-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.63
Rot. Bonds3

About 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile

2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610794) has the molecular formula C17H9N7 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610794
Molecular FormulaC17H9N7
Molecular Weight311.31 g/mol
Exact Mass311.09
IUPAC Name2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIInChI=1S/C17H9N7/c18-8-13(9-19)15(10-20)22-14-4-2-12(3-5-14)16-11-24-7-1-6-21-17(24)23-16/h1-7,11,22H
InChIKeyHAAJNEIYLLHSRO-UHFFFAOYSA-N
XLogP2.63
TPSA113.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.63
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

2-[(4-imidazo[1,2-a]pyrimidin-2-ylanilino)methylidene]propanedinitrile
CID 168545526
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2-propylpentanamide
CID 20868684
4-ethyl-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide
CID 121033065
(E)-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-pyridin-2-ylprop-2-enamide
CID 75417013
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2,4-dimethylbenzamide
CID 121033061
2-hydroxy-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)cyclopentane-1-carboxamide
CID 110015358
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2-morpholin-4-ylacetamide
CID 75499509
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2-naphthalen-1-ylacetamide
CID 122285628
tert-butyl N-[4-[2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)-2-oxoethyl]phenyl]carbamate
CID 78893994
3-(4-chlorophenyl)-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)prop-2-enamide
CID 55825812
(E)-3-(4-chlorophenyl)-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)prop-2-enamide
CID 98846407
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-2,5-dimethylaniline
CID 121335716

Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168610794) is 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-c2cn3cccnc3n2)cc1.
What is the InChIKey of 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is HAAJNEIYLLHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N7/c18-8-13(9-19)15(10-20)22-14-4-2-12(3-5-14)16-11-24-7-1-6-21-17(24)23-16/h1-7,11,22H.
What are the key properties of 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 311.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazo[1,2-a]pyrimidin-2-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).