4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid

C8H10N2O3 — CID 82468379

IUPAC4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2O3/c11-7-4-5-9-6(10-7)2-1-3-8(12)13/h4-5H,1-3H2,(H,12,13)(H,9,10,11)
InChIKeyXQYWENGNAFDMHC-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.18
Rot. Bonds4

About 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid

4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid (PubChem CID 82468379) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
PubChem CID82468379
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2O3/c11-7-4-5-9-6(10-7)2-1-3-8(12)13/h4-5H,1-3H2,(H,12,13)(H,9,10,11)
InChIKeyXQYWENGNAFDMHC-UHFFFAOYSA-N
XLogP0.18
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The IUPAC name of 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid (CID 82468379) is 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The canonical SMILES for 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid is O=C(O)CCCc1nccc(=O)[nH]1.
What is the InChIKey of 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid?
The InChIKey is XQYWENGNAFDMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c11-7-4-5-9-6(10-7)2-1-3-8(12)13/h4-5H,1-3H2,(H,12,13)(H,9,10,11).
What are the key properties of 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid?
4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid is sourced from PubChem (CID 82468379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).