ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate

C21H22N4O3 — CID 112930767

IUPACethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-4-28-20(26)17-7-5-6-8-18(17)24-19-13-14(2)22-21(25-19)23-15-9-11-16(27-3)12-10-15/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyHWOXDKPMRWRCGW-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112930767) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112930767
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-4-28-20(26)17-7-5-6-8-18(17)24-19-13-14(2)22-21(25-19)23-15-9-11-16(27-3)12-10-15/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyHWOXDKPMRWRCGW-UHFFFAOYSA-N
XLogP4.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112930767) is ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C)nc(Nc2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is HWOXDKPMRWRCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-28-20(26)17-7-5-6-8-18(17)24-19-13-14(2)22-21(25-19)23-15-9-11-16(27-3)12-10-15/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112930767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).