5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde

C6H5FN2O2S — CID 137226312

IUPAC5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde
SMILESCSc1nc(C=O)c(F)c(=O)[nH]1
InChIInChI=1S/C6H5FN2O2S/c1-12-6-8-3(2-10)4(7)5(11)9-6/h2H,1H3,(H,8,9,11)
InChIKeyKMVDVMIBTXOZMH-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.44
Rot. Bonds2

About 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde

5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde (PubChem CID 137226312) has the molecular formula C6H5FN2O2S and a molecular weight of 188.18 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde
PubChem CID137226312
Molecular FormulaC6H5FN2O2S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Name5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde
SMILESCSc1nc(C=O)c(F)c(=O)[nH]1
InChIInChI=1S/C6H5FN2O2S/c1-12-6-8-3(2-10)4(7)5(11)9-6/h2H,1H3,(H,8,9,11)
InChIKeyKMVDVMIBTXOZMH-UHFFFAOYSA-N
XLogP0.44
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde?
The IUPAC name of 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde (CID 137226312) is 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde?
The canonical SMILES for 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde is CSc1nc(C=O)c(F)c(=O)[nH]1.
What is the InChIKey of 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde?
The InChIKey is KMVDVMIBTXOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O2S/c1-12-6-8-3(2-10)4(7)5(11)9-6/h2H,1H3,(H,8,9,11).
What are the key properties of 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde?
5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde has a molecular weight of 188.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carbaldehyde is sourced from PubChem (CID 137226312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).