4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid

C10H15N2O3+ — CID 52953955

IUPAC4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid
SMILESCc1cc(C)[n+](CCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p+1
InChIKeyATBKGKHNCSKZBQ-UHFFFAOYSA-O
MW211.24 g/mol
LogP0.14
Rot. Bonds4

About 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid

4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid (PubChem CID 52953955) has the molecular formula C10H15N2O3+ and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid
PubChem CID52953955
Molecular FormulaC10H15N2O3+
Molecular Weight211.24 g/mol
Exact Mass211.11
IUPAC Name4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid
SMILESCc1cc(C)[n+](CCCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p+1
InChIKeyATBKGKHNCSKZBQ-UHFFFAOYSA-O
XLogP0.14
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)butanoic acid
CID 6498495
4-(4,6-Dimethyl-2-oxopyrimidin-1-yl)butanoate
CID 7442666
4-(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-YL)-butyric acid hydrochloride
CID 18593179
4-(4,6-Dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
CID 65248075
3-(2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 82413493

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid?
The IUPAC name of 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid (CID 52953955) is 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid?
The canonical SMILES for 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid is Cc1cc(C)[n+](CCCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid?
The InChIKey is ATBKGKHNCSKZBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)/p+1.
What are the key properties of 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid?
4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid has a molecular weight of 211.24 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-oxo-1H-pyrimidin-3-ium-3-yl)butanoic acid is sourced from PubChem (CID 52953955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).