2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C9H12N2O3 — CID 59356612

IUPAC2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)8-10-4-5(7(13)14)6(12)11-8/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyRDDHKQOBGMNPLD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.77
Rot. Bonds1

About 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 59356612) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID59356612
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)8-10-4-5(7(13)14)6(12)11-8/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyRDDHKQOBGMNPLD-UHFFFAOYSA-N
XLogP0.77
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 59356612) is 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is RDDHKQOBGMNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)8-10-4-5(7(13)14)6(12)11-8/h4H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59356612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).