4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C12H17FN2O2S — CID 81107373

IUPAC4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCF)c1C(=O)O
InChIInChI=1S/C12H17FN2O2S/c1-7(2)10-14-8(3)9(12(16)17)11(15-10)18-6-4-5-13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyRIDZFGDOALIENT-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.06
Rot. Bonds6

About 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 81107373) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID81107373
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCCCF)c1C(=O)O
InChIInChI=1S/C12H17FN2O2S/c1-7(2)10-14-8(3)9(12(16)17)11(15-10)18-6-4-5-13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyRIDZFGDOALIENT-UHFFFAOYSA-N
XLogP3.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 81107373) is 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCCCF)c1C(=O)O.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RIDZFGDOALIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-7(2)10-14-8(3)9(12(16)17)11(15-10)18-6-4-5-13/h7H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 81107373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).