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

C20H19N5O — CID 112930861

IUPAC4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-3-26-18-7-5-4-6-17(18)24-20-22-14(2)12-19(25-20)23-16-10-8-15(13-21)9-11-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQDOZNKSXLZYTSC-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.54
Rot. Bonds6

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

4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112930861) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112930861
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-3-26-18-7-5-4-6-17(18)24-20-22-14(2)12-19(25-20)23-16-10-8-15(13-21)9-11-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyQDOZNKSXLZYTSC-UHFFFAOYSA-N
XLogP4.54
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356
4-N-(2-ethoxyphenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928725
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383536
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
2-N-(3,4-dichlorophenyl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930806
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930830
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
2-N-(2-ethoxyphenyl)-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112930829
4-N-(4-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930019
4-N-(5-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112929955

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112930861) is 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is CCOc1ccccc1Nc1nc(C)cc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QDOZNKSXLZYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-3-26-18-7-5-4-6-17(18)24-20-22-14(2)12-19(25-20)23-16-10-8-15(13-21)9-11-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112930861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).