tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate

C12H14N2O3 — CID 175706715

IUPACtert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(C#CCO)cn1
InChIInChI=1S/C12H14N2O3/c1-12(2,3)17-11(16)10-13-7-9(8-14-10)5-4-6-15/h7-8,15H,6H2,1-3H3
InChIKeyIALVDATYKDMCEA-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.78
Rot. Bonds1

About tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate

tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate (PubChem CID 175706715) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate
PubChem CID175706715
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nametert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(C#CCO)cn1
InChIInChI=1S/C12H14N2O3/c1-12(2,3)17-11(16)10-13-7-9(8-14-10)5-4-6-15/h7-8,15H,6H2,1-3H3
InChIKeyIALVDATYKDMCEA-UHFFFAOYSA-N
XLogP0.78
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate (CID 175706715) is tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate is CC(C)(C)OC(=O)c1ncc(C#CCO)cn1.
What is the InChIKey of tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate?
The InChIKey is IALVDATYKDMCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,3)17-11(16)10-13-7-9(8-14-10)5-4-6-15/h7-8,15H,6H2,1-3H3.
What are the key properties of tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate?
tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-hydroxyprop-1-ynyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 175706715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).