6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid

C10H14N2O3 — CID 137128826

IUPAC6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid
SMILESCCC(CC)c1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-3-6(4-2)9-11-7(10(14)15)5-8(13)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyJEJWIDIXYJTTSR-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds4

About 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid

6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid (PubChem CID 137128826) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid
PubChem CID137128826
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid
SMILESCCC(CC)c1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-3-6(4-2)9-11-7(10(14)15)5-8(13)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyJEJWIDIXYJTTSR-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid (CID 137128826) is 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid is CCC(CC)c1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid?
The InChIKey is JEJWIDIXYJTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-6(4-2)9-11-7(10(14)15)5-8(13)12-9/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-pentan-3-yl-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 137128826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).