4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C9H11FN2O3S — CID 81107372

IUPAC4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCF)c1C(=O)O
InChIInChI=1S/C9H11FN2O3S/c1-5-6(8(13)14)7(12-9(15)11-5)16-4-2-3-10/h2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyLYNKJDHQDIXJEN-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.23
Rot. Bonds5

About 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 81107372) has the molecular formula C9H11FN2O3S and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID81107372
Molecular FormulaC9H11FN2O3S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Name4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCF)c1C(=O)O
InChIInChI=1S/C9H11FN2O3S/c1-5-6(8(13)14)7(12-9(15)11-5)16-4-2-3-10/h2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyLYNKJDHQDIXJEN-UHFFFAOYSA-N
XLogP1.23
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 81107372) is 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCCF)c1C(=O)O.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LYNKJDHQDIXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3S/c1-5-6(8(13)14)7(12-9(15)11-5)16-4-2-3-10/h2-4H2,1H3,(H,13,14)(H,11,12,15).
What are the key properties of 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 81107372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).