2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine

C17H20F2N2S — CID 19436366

IUPAC2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C17H20F2N2S/c1-2-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)22-17(18)19/h7-12,17H,2-6H2,1H3
InChIKeyOUEIXOXEQOQWTF-UHFFFAOYSA-N
MW322.42 g/mol
LogP5.58
Rot. Bonds8

About 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine

2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine (PubChem CID 19436366) has the molecular formula C17H20F2N2S and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine
PubChem CID19436366
Molecular FormulaC17H20F2N2S
Molecular Weight322.42 g/mol
Exact Mass322.13
IUPAC Name2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1
InChIInChI=1S/C17H20F2N2S/c1-2-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)22-17(18)19/h7-12,17H,2-6H2,1H3
InChIKeyOUEIXOXEQOQWTF-UHFFFAOYSA-N
XLogP5.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine (CID 19436366) is 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(SC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine?
The InChIKey is OUEIXOXEQOQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2S/c1-2-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)22-17(18)19/h7-12,17H,2-6H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine?
2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine has a molecular weight of 322.42 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfanyl)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 19436366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).