4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile

C17H11Cl2N5 — CID 112906722

IUPAC4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2N5/c18-13-2-1-3-14(16(13)19)23-17-21-9-8-15(24-17)22-12-6-4-11(10-20)5-7-12/h1-9H,(H2,21,22,23,24)
InChIKeyJTCRWZPGOJNFDR-UHFFFAOYSA-N
MW356.22 g/mol
LogP5.14
Rot. Bonds4

About 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile

4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112906722) has the molecular formula C17H11Cl2N5 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112906722
Molecular FormulaC17H11Cl2N5
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C17H11Cl2N5/c18-13-2-1-3-14(16(13)19)23-17-21-9-8-15(24-17)22-12-6-4-11(10-20)5-7-12/h1-9H,(H2,21,22,23,24)
InChIKeyJTCRWZPGOJNFDR-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-N-(2,3-dichlorophenyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112906065
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-N-(2,3-dichlorophenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905254
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
2-N-(2,3-dichlorophenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904571
2-N-(4-chlorophenyl)-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
CID 112903842
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112906722) is 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JTCRWZPGOJNFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5/c18-13-2-1-3-14(16(13)19)23-17-21-9-8-15(24-17)22-12-6-4-11(10-20)5-7-12/h1-9H,(H2,21,22,23,24).
What are the key properties of 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-(2,3-dichloroanilino)pyrimidin-4-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-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112906722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).