2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C10H14N2O3 — CID 62020375

IUPAC2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)CCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-6(2)3-4-8-11-5-7(10(14)15)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWCLQJPYPMZIYBB-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds4

About 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62020375) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62020375
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)CCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-6(2)3-4-8-11-5-7(10(14)15)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWCLQJPYPMZIYBB-UHFFFAOYSA-N
XLogP1.06
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 62020375) is 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)CCc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WCLQJPYPMZIYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(2)3-4-8-11-5-7(10(14)15)9(13)12-8/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62020375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).