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

C8H8F2N2O3S — CID 60922517

IUPAC4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(F)F)c1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-5(7(13)14)6(12-8(15)11-3)16-2-4(9)10/h4H,2H2,1H3,(H,13,14)(H,11,12,15)
InChIKeySUSJCJCUJHUPED-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.13
Rot. Bonds4

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

4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 60922517) has the molecular formula C8H8F2N2O3S and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID60922517
Molecular FormulaC8H8F2N2O3S
Molecular Weight250.23 g/mol
Exact Mass250.02
IUPAC Name4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(F)F)c1C(=O)O
InChIInChI=1S/C8H8F2N2O3S/c1-3-5(7(13)14)6(12-8(15)11-3)16-2-4(9)10/h4H,2H2,1H3,(H,13,14)(H,11,12,15)
InChIKeySUSJCJCUJHUPED-UHFFFAOYSA-N
XLogP1.13
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 60922517) is 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(F)F)c1C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is SUSJCJCUJHUPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3S/c1-3-5(7(13)14)6(12-8(15)11-3)16-2-4(9)10/h4H,2H2,1H3,(H,13,14)(H,11,12,15).
What are the key properties of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 60922517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).