ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

C23H26N4O2 — CID 112877726

IUPACethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-5-29-23(28)18-8-12-20(13-9-18)27-22-14-21(24-16(4)25-22)26-19-10-6-17(7-11-19)15(2)3/h6-15H,5H2,1-4H3,(H2,24,25,26,27)
InChIKeyWEJXPXRYEANCBK-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.57
Rot. Bonds7

About ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112877726) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112877726
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-5-29-23(28)18-8-12-20(13-9-18)27-22-14-21(24-16(4)25-22)26-19-10-6-17(7-11-19)15(2)3/h6-15H,5H2,1-4H3,(H2,24,25,26,27)
InChIKeyWEJXPXRYEANCBK-UHFFFAOYSA-N
XLogP5.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
6-chloro-2-methyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 63549748
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
ethyl 4-[[6-(4-acetyl-5-methylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 7678152
ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
1-[4-[[6-(4-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112878488
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate (CID 112877726) is ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)C)cc3)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is WEJXPXRYEANCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-5-29-23(28)18-8-12-20(13-9-18)27-22-14-21(24-16(4)25-22)26-19-10-6-17(7-11-19)15(2)3/h6-15H,5H2,1-4H3,(H2,24,25,26,27).
What are the key properties of ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).