methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C14H17N3O4 — CID 170350155

IUPACmethyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(-c2cnc(CO)nc2)no1)C(C)C
InChIInChI=1S/C14H17N3O4/c1-8(2)13(14(19)20-3)11-4-10(17-21-11)9-5-15-12(7-18)16-6-9/h4-6,8,13,18H,7H2,1-3H3
InChIKeyKTSGNORORSVUQF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170350155) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID170350155
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(-c2cnc(CO)nc2)no1)C(C)C
InChIInChI=1S/C14H17N3O4/c1-8(2)13(14(19)20-3)11-4-10(17-21-11)9-5-15-12(7-18)16-6-9/h4-6,8,13,18H,7H2,1-3H3
InChIKeyKTSGNORORSVUQF-UHFFFAOYSA-N
XLogP1.54
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170350155) is methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(-c2cnc(CO)nc2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is KTSGNORORSVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(2)13(14(19)20-3)11-4-10(17-21-11)9-5-15-12(7-18)16-6-9/h4-6,8,13,18H,7H2,1-3H3.
What are the key properties of methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 291.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170350155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).