ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate

C20H21N5O2 — CID 112920021

IUPACethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccncc2)n1
InChIInChI=1S/C20H21N5O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-18-12-14(2)23-20(25-18)22-13-15-8-10-21-11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyOTZBKEUTXLQVNJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.71
Rot. Bonds7

About ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112920021) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112920021
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Nameethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccncc2)n1
InChIInChI=1S/C20H21N5O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-18-12-14(2)23-20(25-18)22-13-15-8-10-21-11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyOTZBKEUTXLQVNJ-UHFFFAOYSA-N
XLogP3.71
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952775
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
ethyl 2-[[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918054
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112913415
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
methyl 4-chloro-3-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112919983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate (CID 112920021) is ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C)nc(NCc2ccncc2)n1.
What is the InChIKey of ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is OTZBKEUTXLQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-3-27-19(26)16-6-4-5-7-17(16)24-18-12-14(2)23-20(25-18)22-13-15-8-10-21-11-9-15/h4-12H,3,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).