2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid

C9H12N2O3 — CID 63717809

IUPAC2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC(C)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-5(2)7-10-4-6(9(13)14)8(12)11-7/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKMEVBJHTDCEZAU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.98
Rot. Bonds3

About 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 63717809) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID63717809
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC(C)c1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-5(2)7-10-4-6(9(13)14)8(12)11-7/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKMEVBJHTDCEZAU-UHFFFAOYSA-N
XLogP0.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 63717809) is 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid is CCC(C)c1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is KMEVBJHTDCEZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-5(2)7-10-4-6(9(13)14)8(12)11-7/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 63717809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).