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

C19H17N5 — CID 112902763

IUPAC2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1C
InChIInChI=1S/C19H17N5/c1-13-6-5-9-16(14(13)2)23-19-21-11-10-18(24-19)22-17-8-4-3-7-15(17)12-20/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyJPKKUSCIJSOKOA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.45
Rot. Bonds4

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

2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112902763) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112902763
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1C
InChIInChI=1S/C19H17N5/c1-13-6-5-9-16(14(13)2)23-19-21-11-10-18(24-19)22-17-8-4-3-7-15(17)12-20/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyJPKKUSCIJSOKOA-UHFFFAOYSA-N
XLogP4.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
N-(2,3-dimethylphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80928362
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[4-(3,4-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906644
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[6-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 172624343
2-N-(2-bromophenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901822
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112902763) is 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1cccc(Nc2nccc(Nc3ccccc3C#N)n2)c1C.
What is the InChIKey of 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JPKKUSCIJSOKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-13-6-5-9-16(14(13)2)23-19-21-11-10-18(24-19)22-17-8-4-3-7-15(17)12-20/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).