4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C20H19N5 — CID 112928708

IUPAC4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCc1ccc(Nc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H19N5/c1-3-15-4-8-17(9-5-15)23-19-12-14(2)22-20(25-19)24-18-10-6-16(13-21)7-11-18/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQHNSBLVZCGVAOB-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.71
Rot. Bonds5

About 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112928708) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112928708
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCc1ccc(Nc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H19N5/c1-3-15-4-8-17(9-5-15)23-19-12-14(2)22-20(25-19)24-18-10-6-16(13-21)7-11-18/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQHNSBLVZCGVAOB-UHFFFAOYSA-N
XLogP4.71
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928668
4-N-(4-chlorophenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928718
2-N-(4-bromophenyl)-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928671
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112932340
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112928708) is 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is CCc1ccc(Nc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QHNSBLVZCGVAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-3-15-4-8-17(9-5-15)23-19-12-14(2)22-20(25-19)24-18-10-6-16(13-21)7-11-18/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112928708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).