ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate

C11H16N2O3 — CID 63717810

IUPACethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)CC)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-4-7(3)9-12-6-8(10(14)13-9)11(15)16-5-2/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyLZDKAIPIBCERIK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 63717810) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID63717810
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)CC)[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-4-7(3)9-12-6-8(10(14)13-9)11(15)16-5-2/h6-7H,4-5H2,1-3H3,(H,12,13,14)
InChIKeyLZDKAIPIBCERIK-UHFFFAOYSA-N
XLogP1.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate (CID 63717810) is ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)CC)[nH]c1=O.
What is the InChIKey of ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is LZDKAIPIBCERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-7(3)9-12-6-8(10(14)13-9)11(15)16-5-2/h6-7H,4-5H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 63717810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).