2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile

C18H11ClN6 — CID 151724469

IUPAC2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H11ClN6/c19-16-9-15(6-3-13(16)11-21)23-17-7-8-22-18(25-17)24-14-4-1-12(10-20)2-5-14/h1-9H,(H2,22,23,24,25)
InChIKeyRJGXLHAJLBSWDA-UHFFFAOYSA-N
MW346.78 g/mol
LogP4.36
Rot. Bonds4

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

2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 151724469) has the molecular formula C18H11ClN6 and a molecular weight of 346.78 g/mol. Its IUPAC name is 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID151724469
Molecular FormulaC18H11ClN6
Molecular Weight346.78 g/mol
Exact Mass346.07
IUPAC Name2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3ccc(C#N)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H11ClN6/c19-16-9-15(6-3-13(16)11-21)23-17-7-8-22-18(25-17)24-14-4-1-12(10-20)2-5-14/h1-9H,(H2,22,23,24,25)
InChIKeyRJGXLHAJLBSWDA-UHFFFAOYSA-N
XLogP4.36
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
CID 155552933
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile (CID 151724469) is 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3ccc(C#N)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RJGXLHAJLBSWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6/c19-16-9-15(6-3-13(16)11-21)23-17-7-8-22-18(25-17)24-14-4-1-12(10-20)2-5-14/h1-9H,(H2,22,23,24,25).
What are the key properties of 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 346.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 151724469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).