4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile

C17H11Cl2N5 — CID 112906674

IUPAC4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2N5/c18-12-3-6-14(19)15(9-12)23-16-7-8-21-17(24-16)22-13-4-1-11(10-20)2-5-13/h1-9H,(H2,21,22,23,24)
InChIKeyPLQPJGUHVFPYQW-UHFFFAOYSA-N
MW356.22 g/mol
LogP5.14
Rot. Bonds4

About 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112906674) has the molecular formula C17H11Cl2N5 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112906674
Molecular FormulaC17H11Cl2N5
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2N5/c18-12-3-6-14(19)15(9-12)23-16-7-8-21-17(24-16)22-13-4-1-11(10-20)2-5-13/h1-9H,(H2,21,22,23,24)
InChIKeyPLQPJGUHVFPYQW-UHFFFAOYSA-N
XLogP5.14
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.22
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112904331
2-N-(2,5-dichlorophenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906684
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
4-N-(2,4-dichlorophenyl)-2-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 112903567
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-N-(2,5-dichlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80768406
2-N-tert-butyl-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899847
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
CID 155552933
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112906674) is 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PLQPJGUHVFPYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5/c18-12-3-6-14(19)15(9-12)23-16-7-8-21-17(24-16)22-13-4-1-11(10-20)2-5-13/h1-9H,(H2,21,22,23,24).
What are the key properties of 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 356.22 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112906674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).