4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C11H14F2N2O2S — CID 54939174

IUPAC4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC(F)F)c1C(=O)O
InChIInChI=1S/C11H14F2N2O2S/c1-5(2)9-14-6(3)8(11(16)17)10(15-9)18-4-7(12)13/h5,7H,4H2,1-3H3,(H,16,17)
InChIKeyBJYJAIAFLMPBFI-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.96
Rot. Bonds5

About 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 54939174) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID54939174
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC(F)F)c1C(=O)O
InChIInChI=1S/C11H14F2N2O2S/c1-5(2)9-14-6(3)8(11(16)17)10(15-9)18-4-7(12)13/h5,7H,4H2,1-3H3,(H,16,17)
InChIKeyBJYJAIAFLMPBFI-UHFFFAOYSA-N
XLogP2.96
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 54939174) is 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCC(F)F)c1C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is BJYJAIAFLMPBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-5(2)9-14-6(3)8(11(16)17)10(15-9)18-4-7(12)13/h5,7H,4H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 54939174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).