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

C17H11Cl2N5 — CID 112906644

IUPAC2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H11Cl2N5/c18-13-6-5-12(9-14(13)19)22-16-7-8-21-17(24-16)23-15-4-2-1-3-11(15)10-20/h1-9H,(H2,21,22,23,24)
InChIKeyMLCKMQFUNMMJBH-UHFFFAOYSA-N
MW356.22 g/mol
LogP5.14
Rot. Bonds4

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

2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112906644) has the molecular formula C17H11Cl2N5 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112906644
Molecular FormulaC17H11Cl2N5
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H11Cl2N5/c18-13-6-5-12(9-14(13)19)22-16-7-8-21-17(24-16)23-15-4-2-1-3-11(15)10-20/h1-9H,(H2,21,22,23,24)
InChIKeyMLCKMQFUNMMJBH-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-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
N-(3-chloro-4-methylphenyl)-2-(2-cyanoanilino)pyrimidine-4-carboxamide
CID 109317314
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 112904141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112906644) is 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nccc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MLCKMQFUNMMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5/c18-13-6-5-12(9-14(13)19)22-16-7-8-21-17(24-16)23-15-4-2-1-3-11(15)10-20/h1-9H,(H2,21,22,23,24).
What are the key properties of 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile?
2-[[4-(3,4-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 2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112906644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).