methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

C16H17N3O5 — CID 168903863

IUPACmethyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OCC#Cc2ncc(O)cn2)no1)C(C)C
InChIInChI=1S/C16H17N3O5/c1-10(2)15(16(21)22-3)12-7-14(19-24-12)23-6-4-5-13-17-8-11(20)9-18-13/h7-10,15,20H,6H2,1-3H3
InChIKeyDLFKWVFVOMMIRY-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 168903863) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID168903863
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OCC#Cc2ncc(O)cn2)no1)C(C)C
InChIInChI=1S/C16H17N3O5/c1-10(2)15(16(21)22-3)12-7-14(19-24-12)23-6-4-5-13-17-8-11(20)9-18-13/h7-10,15,20H,6H2,1-3H3
InChIKeyDLFKWVFVOMMIRY-UHFFFAOYSA-N
XLogP1.51
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 155584345
methyl 3-methyl-2-[3-[2-(2-phenylmethoxyethoxy)ethoxy]-1,2-oxazol-5-yl]butanoate
CID 168896652
methyl 3-methyl-2-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butoxy]-1,2-oxazol-5-yl]butanoate
CID 140881952
methyl 2-[3-(3-hydroxycyclobutyl)oxy-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139531158
methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 170350155
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
methyl 3-methyl-2-[3-(2-oxocyclobutyl)oxy-1,2-oxazol-5-yl]butanoate
CID 166127934
methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,2-oxazol-5-yl]butanoate
CID 139530876
2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 168896572
methyl 2-[3-[4-(2-chloropyrimidin-5-yl)cyclohexyl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 163374176
ethyl 2-(4-chloro-3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate;ethyl 2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoate
CID 158866191
methyl 2-[3-[4-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
CID 168896589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 168903863) is methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(OCC#Cc2ncc(O)cn2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is DLFKWVFVOMMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10(2)15(16(21)22-3)12-7-14(19-24-12)23-6-4-5-13-17-8-11(20)9-18-13/h7-10,15,20H,6H2,1-3H3.
What are the key properties of methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 331.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(5-hydroxypyrimidin-2-yl)prop-2-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 168903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).