methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate

C12H12N4O3 — CID 22544690

IUPACmethyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N)c2N)cc1
InChIInChI=1S/C12H12N4O3/c1-18-12(17)7-2-4-8(5-3-7)19-11-9(13)10(14)15-6-16-11/h2-6H,13H2,1H3,(H2,14,15,16)
InChIKeyOCWBUNMIHHJPQE-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.22
Rot. Bonds3

About methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate

methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate (PubChem CID 22544690) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
PubChem CID22544690
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N)c2N)cc1
InChIInChI=1S/C12H12N4O3/c1-18-12(17)7-2-4-8(5-3-7)19-11-9(13)10(14)15-6-16-11/h2-6H,13H2,1H3,(H2,14,15,16)
InChIKeyOCWBUNMIHHJPQE-UHFFFAOYSA-N
XLogP1.22
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
CID 22544861
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
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
methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
CID 22544745
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)oxybenzoate
CID 22544875
methyl 4-[(3-amino-5-chloro-2-pyridinyl)oxy]benzoate
CID 59849870
N'-[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151807
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate (CID 22544690) is methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc(N)c2N)cc1.
What is the InChIKey of methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate?
The InChIKey is OCWBUNMIHHJPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-18-12(17)7-2-4-8(5-3-7)19-11-9(13)10(14)15-6-16-11/h2-6H,13H2,1H3,(H2,14,15,16).
What are the key properties of methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate?
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate has a molecular weight of 260.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 22544690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).