6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid

C9H8N2O3S — CID 43169283

IUPAC6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC#CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h1H,4H2,2H3,(H,12,13)(H,10,11,14)
InChIKeyNCQYCPOOLOPIID-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.50
Rot. Bonds3

About 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169283) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43169283
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC#CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h1H,4H2,2H3,(H,12,13)(H,10,11,14)
InChIKeyNCQYCPOOLOPIID-UHFFFAOYSA-N
XLogP0.50
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid 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 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43169283) is 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid is C#CCSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NCQYCPOOLOPIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h1H,4H2,2H3,(H,12,13)(H,10,11,14).
What are the key properties of 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).