4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H16N2O4S — CID 113436779

IUPAC4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-8(10(14)15)9(13-11(16)12-7)18-6-4-3-5-17-2/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyPLKQSADOIJVMMG-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.30
Rot. Bonds7

About 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 113436779) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID113436779
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOCCCCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-8(10(14)15)9(13-11(16)12-7)18-6-4-3-5-17-2/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyPLKQSADOIJVMMG-UHFFFAOYSA-N
XLogP1.30
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 113436779) is 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is COCCCCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PLKQSADOIJVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-8(10(14)15)9(13-11(16)12-7)18-6-4-3-5-17-2/h3-6H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 113436779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).