[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate

C17H15N3O5 — CID 135000044

IUPAC[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate
SMILESCOc1ncc(-c2cc(COC(=O)c3ccccc3)on2)c(OC)n1
InChIInChI=1S/C17H15N3O5/c1-22-15-13(9-18-17(19-15)23-2)14-8-12(25-20-14)10-24-16(21)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyCQYGCBBVSYXPEL-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.51
Rot. Bonds6

About [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate

[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate (PubChem CID 135000044) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate
PubChem CID135000044
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate
SMILESCOc1ncc(-c2cc(COC(=O)c3ccccc3)on2)c(OC)n1
InChIInChI=1S/C17H15N3O5/c1-22-15-13(9-18-17(19-15)23-2)14-8-12(25-20-14)10-24-16(21)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyCQYGCBBVSYXPEL-UHFFFAOYSA-N
XLogP2.51
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate?
The IUPAC name of [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate (CID 135000044) is [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate.
What is the SMILES notation for [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate?
The canonical SMILES for [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate is COc1ncc(-c2cc(COC(=O)c3ccccc3)on2)c(OC)n1.
What is the InChIKey of [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate?
The InChIKey is CQYGCBBVSYXPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-22-15-13(9-18-17(19-15)23-2)14-8-12(25-20-14)10-24-16(21)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate?
[3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate has a molecular weight of 341.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxypyrimidin-5-yl)-1,2-oxazol-5-yl]methyl benzoate is sourced from PubChem (CID 135000044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).