5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C9H12N2O4 — CID 84678931

IUPAC5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(2,3)4-5(7(13)14)10-8(15)11-6(4)12/h1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyBXVJXYHAFKVWNO-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.06
Rot. Bonds1

About 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 84678931) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID84678931
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(2,3)4-5(7(13)14)10-8(15)11-6(4)12/h1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyBXVJXYHAFKVWNO-UHFFFAOYSA-N
XLogP0.06
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid 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 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 84678931) is 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC(C)(C)c1c(C(=O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is BXVJXYHAFKVWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,3)4-5(7(13)14)10-8(15)11-6(4)12/h1-3H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 84678931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).