5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione

C12H10F2N2O4S — CID 6421518

IUPAC5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C(F)F)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H10F2N2O4S/c13-10(14)8-9(11(17)16-12(18)15-8)21(19,20)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,15,16,17,18)
InChIKeyWQLMIJULBYKJLR-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.97
Rot. Bonds4

About 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione

5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 6421518) has the molecular formula C12H10F2N2O4S and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID6421518
Molecular FormulaC12H10F2N2O4S
Molecular Weight316.29 g/mol
Exact Mass316.03
IUPAC Name5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C(F)F)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H10F2N2O4S/c13-10(14)8-9(11(17)16-12(18)15-8)21(19,20)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,15,16,17,18)
InChIKeyWQLMIJULBYKJLR-UHFFFAOYSA-N
XLogP0.97
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-benzylsulfonyl-2,4,6-trifluoropyrimidine
CID 22158541
1,4-bis(benzylsulfonyl)anthracene-9,10-dione
CID 141242164
4-benzylsulfonyl-5-ethyl-1H-pyrazol-3-amine
CID 142636787
benzyl-imino-iodo-oxo-λ6-sulfane
CID 174301581
2-benzylsulfonylbenzoic acid
CID 561426
3-benzylsulfonyl-2H-indazole
CID 67466166
5-phenyl-6-phenylmethoxy-1H-pyrimidine-2,4-dione
CID 152634012
1-benzylsulfonyl-9H-carbazole
CID 140983404
CID 68896583
CID 68896583
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
cerium(3+);phenylmethanesulfonate
CID 141496553
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione (CID 6421518) is 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(C(F)F)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is WQLMIJULBYKJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4S/c13-10(14)8-9(11(17)16-12(18)15-8)21(19,20)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H2,15,16,17,18).
What are the key properties of 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione?
5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 316.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-6-(difluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6421518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).