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

C9H10N2O3S — CID 43169266

IUPAC6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC=CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H10N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h3H,1,4H2,2H3,(H,12,13)(H,10,11,14)
InChIKeyJMJHINZWBONGRB-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.05
Rot. Bonds4

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

6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169266) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43169266
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESC=CCSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C9H10N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h3H,1,4H2,2H3,(H,12,13)(H,10,11,14)
InChIKeyJMJHINZWBONGRB-UHFFFAOYSA-N
XLogP1.05
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
CID 16227725
6-Methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
CID 71755853
6-methyl-2-oxo-4-(2,2,2-trifluoroethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350679
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
4-(3-fluoropropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 81107372
6-methyl-2-oxo-4-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 113543774
6-methyl-2-oxo-4-(4,4,4-trifluorobutylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 115513041
6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169267
4-butylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169268
6-methyl-4-(3-methylbutylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169269

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43169266) is 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-prop-2-enylsulfanyl-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-enylsulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is JMJHINZWBONGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-3-4-15-7-6(8(12)13)5(2)10-9(14)11-7/h3H,1,4H2,2H3,(H,12,13)(H,10,11,14).
What are the key properties of 6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-prop-2-enylsulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 226.26 g/mol, XLogP of 1.05, 4 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-enylsulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).