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

C10H12F2N2O2S — CID 43513919

IUPAC4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SC(F)F)c1C(=O)O
InChIInChI=1S/C10H12F2N2O2S/c1-4(2)7-13-5(3)6(9(15)16)8(14-7)17-10(11)12/h4,10H,1-3H3,(H,15,16)
InChIKeyUBXNCVSDXNHHRD-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.92
Rot. Bonds4

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

4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513919) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID43513919
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SC(F)F)c1C(=O)O
InChIInChI=1S/C10H12F2N2O2S/c1-4(2)7-13-5(3)6(9(15)16)8(14-7)17-10(11)12/h4,10H,1-3H3,(H,15,16)
InChIKeyUBXNCVSDXNHHRD-UHFFFAOYSA-N
XLogP2.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513919) is 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SC(F)F)c1C(=O)O.
What is the InChIKey of 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is UBXNCVSDXNHHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S/c1-4(2)7-13-5(3)6(9(15)16)8(14-7)17-10(11)12/h4,10H,1-3H3,(H,15,16).
What are the key properties of 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).