ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

C22H25Cl2N5O3 — CID 139069540

IUPACethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESCCO.CCOC(=O)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H19Cl2N5O2.C2H6O/c1-2-29-20(28)16(9-23)19-26(12-14-3-5-17(21)24-10-14)7-8-27(19)13-15-4-6-18(22)25-11-15;1-2-3/h3-6,10-11H,2,7-8,12-13H2,1H3;3H,2H2,1H3
InChIKeyOCFXGXYCVAVVCW-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.40
Rot. Bonds6

About ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate

ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 139069540) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
PubChem CID139069540
Molecular FormulaC22H25Cl2N5O3
Molecular Weight478.38 g/mol
Exact Mass477.13
IUPAC Nameethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
SMILESCCO.CCOC(=O)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H19Cl2N5O2.C2H6O/c1-2-29-20(28)16(9-23)19-26(12-14-3-5-17(21)24-10-14)7-8-27(19)13-15-4-6-18(22)25-11-15;1-2-3/h3-6,10-11H,2,7-8,12-13H2,1H3;3H,2H2,1H3
InChIKeyOCFXGXYCVAVVCW-UHFFFAOYSA-N
XLogP3.40
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate (CID 139069540) is ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is CCO.CCOC(=O)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1.
What is the InChIKey of ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is OCFXGXYCVAVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2.C2H6O/c1-2-29-20(28)16(9-23)19-26(12-14-3-5-17(21)24-10-14)7-8-27(19)13-15-4-6-18(22)25-11-15;1-2-3/h3-6,10-11H,2,7-8,12-13H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate?
ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 478.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 139069540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).