methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate

C20H20N4O4 — CID 22544856

IUPACmethyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
SMILESCCOc1ccccc1Nc1ncnc(Oc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C20H20N4O4/c1-3-27-16-7-5-4-6-15(16)24-18-17(21)19(23-12-22-18)28-14-10-8-13(9-11-14)20(25)26-2/h4-12H,3,21H2,1-2H3,(H,22,23,24)
InChIKeyPZEHDEATVHLXLS-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.78
Rot. Bonds7

About methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate

methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate (PubChem CID 22544856) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
PubChem CID22544856
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
SMILESCCOc1ccccc1Nc1ncnc(Oc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C20H20N4O4/c1-3-27-16-7-5-4-6-15(16)24-18-17(21)19(23-12-22-18)28-14-10-8-13(9-11-14)20(25)26-2/h4-12H,3,21H2,1-2H3,(H,22,23,24)
InChIKeyPZEHDEATVHLXLS-UHFFFAOYSA-N
XLogP3.78
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764
4-N-(2-ethoxyphenyl)-6-(4-methylphenoxy)pyrimidine-4,5-diamine
CID 19152653
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
N'-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151022
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 4-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]oxybenzoate
CID 22544845
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
4-N-(4-ethoxyphenyl)-6-phenoxypyrimidine-4,5-diamine
CID 19149235
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
CID 22544861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate (CID 22544856) is methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate is CCOc1ccccc1Nc1ncnc(Oc2ccc(C(=O)OC)cc2)c1N.
What is the InChIKey of methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate?
The InChIKey is PZEHDEATVHLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-27-16-7-5-4-6-15(16)24-18-17(21)19(23-12-22-18)28-14-10-8-13(9-11-14)20(25)26-2/h4-12H,3,21H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate has a molecular weight of 380.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 22544856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).