ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate

C16H14N4O4 — CID 58917188

IUPACethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2nccc(Oc3cccc(N)c3)n2)n1
InChIInChI=1S/C16H14N4O4/c1-2-22-16(21)12-9-23-15(19-12)14-18-7-6-13(20-14)24-11-5-3-4-10(17)8-11/h3-9H,2,17H2,1H3
InChIKeyTWHJKQZIKMUNCV-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate

ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate (PubChem CID 58917188) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate
PubChem CID58917188
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(-c2nccc(Oc3cccc(N)c3)n2)n1
InChIInChI=1S/C16H14N4O4/c1-2-22-16(21)12-9-23-15(19-12)14-18-7-6-13(20-14)24-11-5-3-4-10(17)8-11/h3-9H,2,17H2,1H3
InChIKeyTWHJKQZIKMUNCV-UHFFFAOYSA-N
XLogP2.68
TPSA113.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(6-ethoxy-2-pyridinyl)oxy]aniline
CID 63591311
ethyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-oxazole-4-carboxylate
CID 71289099
ethyl 2-[2-(2-propoxyethoxy)-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 90431118
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
ethyl 2-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 118636201
ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
ethyl 2-[(3-aminophenoxy)methyl]furan-3-carboxylate
CID 54909106
ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
ethane;ethyl 2-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 144706853
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate (CID 58917188) is ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(-c2nccc(Oc3cccc(N)c3)n2)n1.
What is the InChIKey of ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is TWHJKQZIKMUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-2-22-16(21)12-9-23-15(19-12)14-18-7-6-13(20-14)24-11-5-3-4-10(17)8-11/h3-9H,2,17H2,1H3.
What are the key properties of ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate?
ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-aminophenoxy)pyrimidin-2-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 58917188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).