6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H16Cl2N8 — CID 22142468

IUPAC6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C21H16Cl2N8/c22-14-2-3-15(17(23)9-14)19-16(20-26-6-7-27-20)12-30-21(31-19)28-8-5-25-18-4-1-13(10-24)11-29-18/h1-4,6-7,9,11-12H,5,8H2,(H,25,29)(H,26,27)(H,28,30,31)
InChIKeyQHRVOMUTPKEWTP-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.63
Rot. Bonds7

About 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 22142468) has the molecular formula C21H16Cl2N8 and a molecular weight of 451.32 g/mol. Its IUPAC name is 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID22142468
Molecular FormulaC21H16Cl2N8
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Name6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C21H16Cl2N8/c22-14-2-3-15(17(23)9-14)19-16(20-26-6-7-27-20)12-30-21(31-19)28-8-5-25-18-4-1-13(10-24)11-29-18/h1-4,6-7,9,11-12H,5,8H2,(H,25,29)(H,26,27)(H,28,30,31)
InChIKeyQHRVOMUTPKEWTP-UHFFFAOYSA-N
XLogP4.63
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 22142468) is 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1.
What is the InChIKey of 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is QHRVOMUTPKEWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N8/c22-14-2-3-15(17(23)9-14)19-16(20-26-6-7-27-20)12-30-21(31-19)28-8-5-25-18-4-1-13(10-24)11-29-18/h1-4,6-7,9,11-12H,5,8H2,(H,25,29)(H,26,27)(H,28,30,31).
What are the key properties of 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 22142468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).