ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate

C11H16N2O3 — CID 2304284

IUPACethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-5-16-9(15)7-6-12-10(11(2,3)4)13-8(7)14/h6H,5H2,1-4H3,(H,12,13,14)
InChIKeyOQLSWTMZKUYDEI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.24
Rot. Bonds2

About ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 2304284) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID2304284
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-5-16-9(15)7-6-12-10(11(2,3)4)13-8(7)14/h6H,5H2,1-4H3,(H,12,13,14)
InChIKeyOQLSWTMZKUYDEI-UHFFFAOYSA-N
XLogP1.24
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 2304284) is ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is OQLSWTMZKUYDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-5-16-9(15)7-6-12-10(11(2,3)4)13-8(7)14/h6H,5H2,1-4H3,(H,12,13,14).
What are the key properties of ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2304284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).