4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

C25H20FN5 — CID 134816495

IUPAC4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20FN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyICUMRVYQEMSBSV-UHFFFAOYSA-N
MW409.47 g/mol
LogP6.26
Rot. Bonds5

About 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 134816495) has the molecular formula C25H20FN5 and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID134816495
Molecular FormulaC25H20FN5
Molecular Weight409.47 g/mol
Exact Mass409.17
IUPAC Name4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(F)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H20FN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31)
InChIKeyICUMRVYQEMSBSV-UHFFFAOYSA-N
XLogP6.26
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-[4-(2-iminoethenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 176542646
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
4-[[4-[4-(2,5-dihydropyrrol-1-ylmethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095876
4-[[4-[2,6-dimethyl-4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095590
4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 91586758
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
CID 155552933
4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
4-[[4-[2,6-dimethyl-4-[(5-methylimidazol-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095865
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 159726970

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile (CID 134816495) is 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(F)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ICUMRVYQEMSBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5/c1-16-13-20(19-5-7-21(26)8-6-19)14-17(2)24(16)30-23-11-12-28-25(31-23)29-22-9-3-18(15-27)4-10-22/h3-14H,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 409.47 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 134816495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).