3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

C21H21N5O — CID 112921451

IUPAC3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(CCNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H21N5O/c1-15-12-20(25-18-5-3-4-17(13-18)14-22)26-21(24-15)23-11-10-16-6-8-19(27-2)9-7-16/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyRKNWUXNQERNTLO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.06
Rot. Bonds7

About 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112921451) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112921451
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(CCNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C21H21N5O/c1-15-12-20(25-18-5-3-4-17(13-18)14-22)26-21(24-15)23-11-10-16-6-8-19(27-2)9-7-16/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyRKNWUXNQERNTLO-UHFFFAOYSA-N
XLogP4.06
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112908070
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112921410
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
4-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921104
4-N-(2,4-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921398
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112921408

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112921451) is 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(CCNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RKNWUXNQERNTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-12-20(25-18-5-3-4-17(13-18)14-22)26-21(24-15)23-11-10-16-6-8-19(27-2)9-7-16/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112921451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).