4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile

C24H18F3N7 — CID 166631537

IUPAC4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H18F3N7/c1-14-9-17(18-12-30-22(31-13-18)24(25,26)27)10-15(2)21(14)33-20-7-8-29-23(34-20)32-19-5-3-16(11-28)4-6-19/h3-10,12-13H,1-2H3,(H2,29,32,33,34)
InChIKeyHHABCLGHKRXFCG-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.93
Rot. Bonds5

About 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166631537) has the molecular formula C24H18F3N7 and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166631537
Molecular FormulaC24H18F3N7
Molecular Weight461.45 g/mol
Exact Mass461.16
IUPAC Name4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H18F3N7/c1-14-9-17(18-12-30-22(31-13-18)24(25,26)27)10-15(2)21(14)33-20-7-8-29-23(34-20)32-19-5-3-16(11-28)4-6-19/h3-10,12-13H,1-2H3,(H2,29,32,33,34)
InChIKeyHHABCLGHKRXFCG-UHFFFAOYSA-N
XLogP5.93
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 166631537) is 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HHABCLGHKRXFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7/c1-14-9-17(18-12-30-22(31-13-18)24(25,26)27)10-15(2)21(14)33-20-7-8-29-23(34-20)32-19-5-3-16(11-28)4-6-19/h3-10,12-13H,1-2H3,(H2,29,32,33,34).
What are the key properties of 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 461.45 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166631537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).