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

C20H19N5O — CID 112895118

IUPAC3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1CCNc1nccc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5O/c1-26-18-8-3-2-6-16(18)9-11-22-20-23-12-10-19(25-20)24-17-7-4-5-15(13-17)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyODQHAFGONSKFDL-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.76
Rot. Bonds7

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

3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112895118) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112895118
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccccc1CCNc1nccc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C20H19N5O/c1-26-18-8-3-2-6-16(18)9-11-22-20-23-12-10-19(25-20)24-17-7-4-5-15(13-17)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25)
InChIKeyODQHAFGONSKFDL-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-(3-fluorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895100
2-N-[2-(2-fluorophenyl)ethyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112894622
4-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921104
4-N-(2-methoxyethyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885690
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
2-(3-cyanoanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306327
4-N-(3,4-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892366
methyl 2-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112895094
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013
2-N-(4-ethoxyphenyl)-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112894966
4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890143
2-N-[2-(2-methoxyphenyl)ethyl]-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112921043

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112895118) is 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is COc1ccccc1CCNc1nccc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ODQHAFGONSKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-26-18-8-3-2-6-16(18)9-11-22-20-23-12-10-19(25-20)24-17-7-4-5-15(13-17)14-21/h2-8,10,12-13H,9,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile?
3-[[2-[2-(2-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 3-[[2-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112895118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).