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

C19H13Cl2F3N6 — CID 59106851

IUPAC6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)ncc2C(F)(F)F)nc1
InChIInChI=1S/C19H13Cl2F3N6/c20-12-2-3-13(15(21)7-12)17-29-10-14(19(22,23)24)18(30-17)27-6-5-26-16-4-1-11(8-25)9-28-16/h1-4,7,9-10H,5-6H2,(H,26,28)(H,27,29,30)
InChIKeyYSVWDYMCQUEQIQ-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.26
Rot. Bonds6

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

6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59106851) has the molecular formula C19H13Cl2F3N6 and a molecular weight of 453.26 g/mol. Its IUPAC name is 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID59106851
Molecular FormulaC19H13Cl2F3N6
Molecular Weight453.26 g/mol
Exact Mass452.05
IUPAC Name6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)ncc2C(F)(F)F)nc1
InChIInChI=1S/C19H13Cl2F3N6/c20-12-2-3-13(15(21)7-12)17-29-10-14(19(22,23)24)18(30-17)27-6-5-26-16-4-1-11(8-25)9-28-16/h1-4,7,9-10H,5-6H2,(H,26,28)(H,27,29,30)
InChIKeyYSVWDYMCQUEQIQ-UHFFFAOYSA-N
XLogP5.26
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59106851) is 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)ncc2C(F)(F)F)nc1.
What is the InChIKey of 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is YSVWDYMCQUEQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N6/c20-12-2-3-13(15(21)7-12)17-29-10-14(19(22,23)24)18(30-17)27-6-5-26-16-4-1-11(8-25)9-28-16/h1-4,7,9-10H,5-6H2,(H,26,28)(H,27,29,30).
What are the key properties of 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 453.26 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59106851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).