4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 112865429

IUPAC4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C19H17N5/c1-2-14-3-7-16(8-4-14)23-18-11-19(22-13-21-18)24-17-9-5-15(12-20)6-10-17/h3-11,13H,2H2,1H3,(H2,21,22,23,24)
InChIKeyJIRYLKAIFILQTI-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.40
Rot. Bonds5

About 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile

4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112865429) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112865429
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCc1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1
InChIInChI=1S/C19H17N5/c1-2-14-3-7-16(8-4-14)23-18-11-19(22-13-21-18)24-17-9-5-15(12-20)6-10-17/h3-11,13H,2H2,1H3,(H2,21,22,23,24)
InChIKeyJIRYLKAIFILQTI-UHFFFAOYSA-N
XLogP4.40
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928200
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-N-(4-ethylphenyl)-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855351
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551
ethyl 2-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867168
4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
6-(4-cyanoanilino)-N-propylpyrimidine-4-carboxamide
CID 109338626
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
N-[3-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865411

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112865429) is 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile is CCc1ccc(Nc2cc(Nc3ccc(C#N)cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JIRYLKAIFILQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-2-14-3-7-16(8-4-14)23-18-11-19(22-13-21-18)24-17-9-5-15(12-20)6-10-17/h3-11,13H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile?
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112865429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).