methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate

C20H20N4O3 — CID 112866294

IUPACmethyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C20H20N4O3/c1-3-27-17-11-7-6-10-16(17)24-19-12-18(21-13-22-19)23-15-9-5-4-8-14(15)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyZXBLZDXPIYAGDY-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.15
Rot. Bonds7

About methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866294) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866294
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1
InChIInChI=1S/C20H20N4O3/c1-3-27-17-11-7-6-10-16(17)24-19-12-18(21-13-22-19)23-15-9-5-4-8-14(15)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24)
InChIKeyZXBLZDXPIYAGDY-UHFFFAOYSA-N
XLogP4.15
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
4-N-(2-ethoxyphenyl)-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112866112
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
2-(2-ethoxyanilino)benzoic acid
CID 726510
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
6-N-(3,4-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112865234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate (CID 112866294) is methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate is CCOc1ccccc1Nc1cc(Nc2ccccc2C(=O)OC)ncn1.
What is the InChIKey of methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ZXBLZDXPIYAGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-27-17-11-7-6-10-16(17)24-19-12-18(21-13-22-19)23-15-9-5-4-8-14(15)20(25)26-2/h4-13H,3H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).