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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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).