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

C20H19N5O — CID 112895341

IUPAC2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(CCNc2nccc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C20H19N5O/c1-26-17-7-4-5-15(13-17)9-11-22-20-23-12-10-19(25-20)24-18-8-3-2-6-16(18)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyZHXCOZMLZGTNCW-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.76
Rot. Bonds7

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

2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112895341) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112895341
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1cccc(CCNc2nccc(Nc3ccccc3C#N)n2)c1
InChIInChI=1S/C20H19N5O/c1-26-17-7-4-5-15(13-17)9-11-22-20-23-12-10-19(25-20)24-18-8-3-2-6-16(18)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyZHXCOZMLZGTNCW-UHFFFAOYSA-N
XLogP3.76
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895300
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
4-N-(2-methoxy-5-methylphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895305
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901460
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893824
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112895341) is 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is COc1cccc(CCNc2nccc(Nc3ccccc3C#N)n2)c1.
What is the InChIKey of 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZHXCOZMLZGTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-26-17-7-4-5-15(13-17)9-11-22-20-23-12-10-19(25-20)24-18-8-3-2-6-16(18)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112895341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).