3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile

C20H19N5 — CID 112920155

IUPAC3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCCc2ccccc2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5/c1-15-12-19(22-11-10-16-6-3-2-4-7-16)25-20(23-15)24-18-9-5-8-17(13-18)14-21/h2-9,12-13H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyQBFYGFVLJXTBOC-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.05
Rot. Bonds6

About 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile

3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112920155) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112920155
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCCc2ccccc2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5/c1-15-12-19(22-11-10-16-6-3-2-4-7-16)25-20(23-15)24-18-9-5-8-17(13-18)14-21/h2-9,12-13H,10-11H2,1H3,(H2,22,23,24,25)
InChIKeyQBFYGFVLJXTBOC-UHFFFAOYSA-N
XLogP4.05
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648
2-N-(4-chlorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920094
3-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112953084
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828
2-N-(3-methoxyphenyl)-4-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921166
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
2-N-(3-chloro-4-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920099
6-methyl-4-N-(2-phenylethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112920142
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112920155) is 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(NCCc2ccccc2)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is QBFYGFVLJXTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-15-12-19(22-11-10-16-6-3-2-4-7-16)25-20(23-15)24-18-9-5-8-17(13-18)14-21/h2-9,12-13H,10-11H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112920155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).