ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate

C23H26N4O2 — CID 112929119

IUPACethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-6-29-22(28)18-7-9-19(10-8-18)25-20-13-17(5)24-23(26-20)27-21-15(3)11-14(2)12-16(21)4/h7-13H,6H2,1-5H3,(H2,24,25,26,27)
InChIKeyFSEVJKFPJOEDPT-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.37
Rot. Bonds6

About ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112929119) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112929119
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C)nc(Nc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-6-29-22(28)18-7-9-19(10-8-18)25-20-13-17(5)24-23(26-20)27-21-15(3)11-14(2)12-16(21)4/h7-13H,6H2,1-5H3,(H2,24,25,26,27)
InChIKeyFSEVJKFPJOEDPT-UHFFFAOYSA-N
XLogP5.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate
CID 800909
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
ethyl 4-[(4,5,7-trimethylquinolin-2-yl)amino]benzoate;hydrochloride
CID 2919775
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[3-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112929109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate (CID 112929119) is ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is FSEVJKFPJOEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-6-29-22(28)18-7-9-19(10-8-18)25-20-13-17(5)24-23(26-20)27-21-15(3)11-14(2)12-16(21)4/h7-13H,6H2,1-5H3,(H2,24,25,26,27).
What are the key properties of ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112929119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).