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

C18H12N6 — CID 112906784

IUPAC2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C18H12N6/c19-11-13-4-3-6-15(10-13)22-18-21-9-8-17(24-18)23-16-7-2-1-5-14(16)12-20/h1-10H,(H2,21,22,23,24)
InChIKeyYKGONONPIDBUNG-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.71
Rot. Bonds4

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

2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112906784) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112906784
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C18H12N6/c19-11-13-4-3-6-15(10-13)22-18-21-9-8-17(24-18)23-16-7-2-1-5-14(16)12-20/h1-10H,(H2,21,22,23,24)
InChIKeyYKGONONPIDBUNG-UHFFFAOYSA-N
XLogP3.71
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
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
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 89434057
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112906784) is 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1.
What is the InChIKey of 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YKGONONPIDBUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c19-11-13-4-3-6-15(10-13)22-18-21-9-8-17(24-18)23-16-7-2-1-5-14(16)12-20/h1-10H,(H2,21,22,23,24).
What are the key properties of 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112906784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).