2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile

C21H24Cl2N5O3P — CID 25001984

IUPAC2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
SMILESCCOP(=O)(OCC)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C21H24Cl2N5O3P/c1-3-30-32(29,31-4-2)18(11-24)21-27(14-16-5-7-19(22)25-12-16)9-10-28(21)15-17-6-8-20(23)26-13-17/h5-8,12-13H,3-4,9-10,14-15H2,1-2H3
InChIKeyQOLYVXAZPAPARK-UHFFFAOYSA-N
MW496.34 g/mol
LogP5.06
Rot. Bonds9

About 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile

2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile (PubChem CID 25001984) has the molecular formula C21H24Cl2N5O3P and a molecular weight of 496.34 g/mol. Its IUPAC name is 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile.

Molecular Properties

Compound Name2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
PubChem CID25001984
Molecular FormulaC21H24Cl2N5O3P
Molecular Weight496.34 g/mol
Exact Mass495.10
IUPAC Name2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
SMILESCCOP(=O)(OCC)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C21H24Cl2N5O3P/c1-3-30-32(29,31-4-2)18(11-24)21-27(14-16-5-7-19(22)25-12-16)9-10-28(21)15-17-6-8-20(23)26-13-17/h5-8,12-13H,3-4,9-10,14-15H2,1-2H3
InChIKeyQOLYVXAZPAPARK-UHFFFAOYSA-N
XLogP5.06
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 3471874
[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
CID 10967824
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
CID 174731566
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
CID 123438062
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
CID 58944751
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile?
The IUPAC name of 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile (CID 25001984) is 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile.
What is the SMILES notation for 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile?
The canonical SMILES for 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile is CCOP(=O)(OCC)C(C#N)=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile?
The InChIKey is QOLYVXAZPAPARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N5O3P/c1-3-30-32(29,31-4-2)18(11-24)21-27(14-16-5-7-19(22)25-12-16)9-10-28(21)15-17-6-8-20(23)26-13-17/h5-8,12-13H,3-4,9-10,14-15H2,1-2H3.
What are the key properties of 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile?
2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile has a molecular weight of 496.34 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile is sourced from PubChem (CID 25001984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).