3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid

C9H12N2O4 — CID 83852271

IUPAC3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
SMILESCC(C)(C)n1c(C(=O)O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(2,3)11-5(7(13)14)4-6(12)10-8(11)15/h4H,1-3H3,(H,13,14)(H,10,12,15)
InChIKeyLCRGWPGFQHPGPW-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.01
Rot. Bonds1

About 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid

3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid (PubChem CID 83852271) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
PubChem CID83852271
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
SMILESCC(C)(C)n1c(C(=O)O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-9(2,3)11-5(7(13)14)4-6(12)10-8(11)15/h4H,1-3H3,(H,13,14)(H,10,12,15)
InChIKeyLCRGWPGFQHPGPW-UHFFFAOYSA-N
XLogP-0.01
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid (CID 83852271) is 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid is CC(C)(C)n1c(C(=O)O)cc(=O)[nH]c1=O.
What is the InChIKey of 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid?
The InChIKey is LCRGWPGFQHPGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,3)11-5(7(13)14)4-6(12)10-8(11)15/h4H,1-3H3,(H,13,14)(H,10,12,15).
What are the key properties of 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid?
3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 83852271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).