2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate

C12H18N2O3 — CID 59779777

IUPAC2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCn1cccnc1=O
InChIInChI=1S/C12H18N2O3/c1-4-12(2,3)10(15)17-9-8-14-7-5-6-13-11(14)16/h5-7H,4,8-9H2,1-3H3
InChIKeyXXIJIZATSQKKNI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.22
Rot. Bonds5

About 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate

2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 59779777) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate
PubChem CID59779777
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCn1cccnc1=O
InChIInChI=1S/C12H18N2O3/c1-4-12(2,3)10(15)17-9-8-14-7-5-6-13-11(14)16/h5-7H,4,8-9H2,1-3H3
InChIKeyXXIJIZATSQKKNI-UHFFFAOYSA-N
XLogP1.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate 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 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate (CID 59779777) is 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCn1cccnc1=O.
What is the InChIKey of 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is XXIJIZATSQKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-12(2,3)10(15)17-9-8-14-7-5-6-13-11(14)16/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate?
2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrimidin-1-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59779777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).