methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate

C20H19N3O4 — CID 22544861

IUPACmethyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2N)cc1
InChIInChI=1S/C20H19N3O4/c1-12-4-7-16(10-13(12)2)27-19-17(21)18(22-11-23-19)26-15-8-5-14(6-9-15)20(24)25-3/h4-11H,21H2,1-3H3
InChIKeyVWKMVUCQLPUTOX-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.05
Rot. Bonds5

About methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate

methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate (PubChem CID 22544861) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
PubChem CID22544861
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2N)cc1
InChIInChI=1S/C20H19N3O4/c1-12-4-7-16(10-13(12)2)27-19-17(21)18(22-11-23-19)26-15-8-5-14(6-9-15)20(24)25-3/h4-11H,21H2,1-3H3
InChIKeyVWKMVUCQLPUTOX-UHFFFAOYSA-N
XLogP4.05
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
N'-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151802
4-(4-chloro-3,5-dimethylphenoxy)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19153202
methyl 4-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]oxybenzoate
CID 22544845
methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764
1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547551
N'-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19151504
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
CID 22544745
methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544856
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate (CID 22544861) is methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(Oc3ccc(C)c(C)c3)c2N)cc1.
What is the InChIKey of methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate?
The InChIKey is VWKMVUCQLPUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-4-7-16(10-13(12)2)27-19-17(21)18(22-11-23-19)26-15-8-5-14(6-9-15)20(24)25-3/h4-11H,21H2,1-3H3.
What are the key properties of methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate has a molecular weight of 365.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 22544861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).