4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

C10H13FN2O2S — CID 81105343

IUPAC4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C10H13FN2O2S/c1-6-8(10(14)15)9(13-7(2)12-6)16-5-3-4-11/h3-5H2,1-2H3,(H,14,15)
InChIKeyWSIMFCUEINAPLJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.24
Rot. Bonds5

About 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid

4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 81105343) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID81105343
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C10H13FN2O2S/c1-6-8(10(14)15)9(13-7(2)12-6)16-5-3-4-11/h3-5H2,1-2H3,(H,14,15)
InChIKeyWSIMFCUEINAPLJ-UHFFFAOYSA-N
XLogP2.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.24
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)-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid (CID 81105343) is 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCCCF)n1.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is WSIMFCUEINAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-6-8(10(14)15)9(13-7(2)12-6)16-5-3-4-11/h3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid?
4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 81105343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).