4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile

C23H17N5O — CID 112906255

IUPAC4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C23H17N5O/c24-16-17-6-8-19(9-7-17)27-23-25-15-14-22(28-23)26-18-10-12-21(13-11-18)29-20-4-2-1-3-5-20/h1-15H,(H2,25,26,27,28)
InChIKeyYFFUATDZICMKOS-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.63
Rot. Bonds6

About 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112906255) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112906255
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C23H17N5O/c24-16-17-6-8-19(9-7-17)27-23-25-15-14-22(28-23)26-18-10-12-21(13-11-18)29-20-4-2-1-3-5-20/h1-15H,(H2,25,26,27,28)
InChIKeyYFFUATDZICMKOS-UHFFFAOYSA-N
XLogP5.63
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
2-N-(4-phenoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882615
4-N-(2-methylpropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883295

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112906255) is 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YFFUATDZICMKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c24-16-17-6-8-19(9-7-17)27-23-25-15-14-22(28-23)26-18-10-12-21(13-11-18)29-20-4-2-1-3-5-20/h1-15H,(H2,25,26,27,28).
What are the key properties of 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112906255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).