2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile

C21H16Cl2N8 — CID 22142840

IUPAC2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H16Cl2N8/c22-15-1-2-16(17(23)10-15)20-18(31-8-7-25-13-31)12-29-21(30-20)28-6-5-27-19-9-14(11-24)3-4-26-19/h1-4,7-10,12-13H,5-6H2,(H,26,27)(H,28,29,30)
InChIKeyOTBNJPJYOWVELE-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.43
Rot. Bonds7

About 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile

2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile (PubChem CID 22142840) has the molecular formula C21H16Cl2N8 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile
PubChem CID22142840
Molecular FormulaC21H16Cl2N8
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Name2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H16Cl2N8/c22-15-1-2-16(17(23)10-15)20-18(31-8-7-25-13-31)12-29-21(30-20)28-6-5-27-19-9-14(11-24)3-4-26-19/h1-4,7-10,12-13H,5-6H2,(H,26,27)(H,28,29,30)
InChIKeyOTBNJPJYOWVELE-UHFFFAOYSA-N
XLogP4.43
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile (CID 22142840) is 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile is N#Cc1ccnc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)c1.
What is the InChIKey of 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile?
The InChIKey is OTBNJPJYOWVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N8/c22-15-1-2-16(17(23)10-15)20-18(31-8-7-25-13-31)12-29-21(30-20)28-6-5-27-19-9-14(11-24)3-4-26-19/h1-4,7-10,12-13H,5-6H2,(H,26,27)(H,28,29,30).
What are the key properties of 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile?
2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 22142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).