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

C21H21N5O — CID 112921279

IUPAC4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(CCNc2nc(C)cc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15-12-20(25-18-8-6-17(14-22)7-9-18)26-21(24-15)23-11-10-16-4-3-5-19(13-16)27-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyIUHOXDWGCHVLIA-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.06
Rot. Bonds7

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

4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112921279) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112921279
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(CCNc2nc(C)cc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15-12-20(25-18-8-6-17(14-22)7-9-18)26-21(24-15)23-11-10-16-4-3-5-19(13-16)27-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyIUHOXDWGCHVLIA-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-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
4-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921104
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
2-N-[4-(dimethylamino)phenyl]-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921183
6-(4-cyanoanilino)-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372162
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920736
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112921279) is 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is COc1cccc(CCNc2nc(C)cc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is IUHOXDWGCHVLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-12-20(25-18-8-6-17(14-22)7-9-18)26-21(24-15)23-11-10-16-4-3-5-19(13-16)27-2/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[2-[2-(3-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 4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112921279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).