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

C7H6F2N2O3S — CID 43169264

IUPAC4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC(F)F)c1C(=O)O
InChIInChI=1S/C7H6F2N2O3S/c1-2-3(5(12)13)4(15-6(8)9)11-7(14)10-2/h6H,1H3,(H,12,13)(H,10,11,14)
InChIKeyIYAUBWPIFKBZNH-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.09
Rot. Bonds3

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

4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169264) has the molecular formula C7H6F2N2O3S and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169264
Molecular FormulaC7H6F2N2O3S
Molecular Weight236.20 g/mol
Exact Mass236.01
IUPAC Name4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC(F)F)c1C(=O)O
InChIInChI=1S/C7H6F2N2O3S/c1-2-3(5(12)13)4(15-6(8)9)11-7(14)10-2/h6H,1H3,(H,12,13)(H,10,11,14)
InChIKeyIYAUBWPIFKBZNH-UHFFFAOYSA-N
XLogP1.09
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
6-methyl-2-oxo-4-(trifluoromethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43625008
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 60922517
6-methyl-2-oxo-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61491330
6-methyl-2-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 61492663
6-methyl-2-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 63901218
6-methyl-2-oxo-4-(3,3,3-trifluoropropylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 64554144
6-methyl-2-oxo-4-[2-(trifluoromethoxy)ethylsulfanyl]-1H-pyrimidine-5-carboxylic acid
CID 65804016
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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169264) is 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SC(F)F)c1C(=O)O.
What is the InChIKey of 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IYAUBWPIFKBZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O3S/c1-2-3(5(12)13)4(15-6(8)9)11-7(14)10-2/h6H,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).