dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C21H20N4O6 — CID 22547756

IUPACdimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Oc3ccc(OC)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H20N4O6/c1-28-15-4-6-16(7-5-15)31-19-17(22)18(23-11-24-19)25-14-9-12(20(26)29-2)8-13(10-14)21(27)30-3/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyLIBDFGIERZMLIZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.18
Rot. Bonds7

About dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547756) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547756
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Namedimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(Oc3ccc(OC)cc3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H20N4O6/c1-28-15-4-6-16(7-5-15)31-19-17(22)18(23-11-24-19)25-14-9-12(20(26)29-2)8-13(10-14)21(27)30-3/h4-11H,22H2,1-3H3,(H,23,24,25)
InChIKeyLIBDFGIERZMLIZ-UHFFFAOYSA-N
XLogP3.18
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
4-N-(3,4-dimethylphenyl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546336
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185
methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764
6-(4-methoxyphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148333
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 22547754
N'-[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151807
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547756) is dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(Oc3ccc(OC)cc3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is LIBDFGIERZMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-28-15-4-6-16(7-5-15)31-19-17(22)18(23-11-24-19)25-14-9-12(20(26)29-2)8-13(10-14)21(27)30-3/h4-11H,22H2,1-3H3,(H,23,24,25).
What are the key properties of dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).