2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

C21H21N5O — CID 68697513

IUPAC2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESCOc1ccc(CCNc2ncc(C)c(C(C#N)c3ccccn3)n2)cc1
InChIInChI=1S/C21H21N5O/c1-15-14-25-21(24-12-10-16-6-8-17(27-2)9-7-16)26-20(15)18(13-22)19-5-3-4-11-23-19/h3-9,11,14,18H,10,12H2,1-2H3,(H,24,25,26)
InChIKeyQDTVBQRRQNNNJU-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile

2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (PubChem CID 68697513) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
PubChem CID68697513
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
SMILESCOc1ccc(CCNc2ncc(C)c(C(C#N)c3ccccn3)n2)cc1
InChIInChI=1S/C21H21N5O/c1-15-14-25-21(24-12-10-16-6-8-17(27-2)9-7-16)26-20(15)18(13-22)19-5-3-4-11-23-19/h3-9,11,14,18H,10,12H2,1-2H3,(H,24,25,26)
InChIKeyQDTVBQRRQNNNJU-UHFFFAOYSA-N
XLogP3.50
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112919258
4-N,4-N-diethyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895475
4-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-N-pyrazin-2-ylpyrimidine-2,4-diamine
CID 117089303
2-(2-methoxyphenyl)-2-pyridin-2-ylacetonitrile
CID 10704351
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
CID 91038568
4-N-butan-2-yl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112883512
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N,3-N-bis[2-(4-methoxyphenyl)ethyl]quinoxaline-2,3-diamine
CID 1023772
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895521
4-N-[(2-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891650
3-amino-2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816871
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile (CID 68697513) is 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is COc1ccc(CCNc2ncc(C)c(C(C#N)c3ccccn3)n2)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
The InChIKey is QDTVBQRRQNNNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-14-25-21(24-12-10-16-6-8-17(27-2)9-7-16)26-20(15)18(13-22)19-5-3-4-11-23-19/h3-9,11,14,18H,10,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile?
2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyphenyl)ethylamino]-5-methylpyrimidin-4-yl]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 68697513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).