2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine

C17H12F2N2S2 — CID 901129

IUPAC2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine
SMILESCc1cc(Sc2ccc(F)cc2)nc(Sc2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2S2/c1-11-10-16(22-14-6-2-12(18)3-7-14)21-17(20-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3
InChIKeyJUIITCJXTHLCNX-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.37
Rot. Bonds4

About 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine

2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine (PubChem CID 901129) has the molecular formula C17H12F2N2S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine.

Molecular Properties

Compound Name2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine
PubChem CID901129
Molecular FormulaC17H12F2N2S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine
SMILESCc1cc(Sc2ccc(F)cc2)nc(Sc2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2S2/c1-11-10-16(22-14-6-2-12(18)3-7-14)21-17(20-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3
InChIKeyJUIITCJXTHLCNX-UHFFFAOYSA-N
XLogP5.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine?
The IUPAC name of 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine (CID 901129) is 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine.
What is the SMILES notation for 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine?
The canonical SMILES for 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine is Cc1cc(Sc2ccc(F)cc2)nc(Sc2ccc(F)cc2)n1.
What is the InChIKey of 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine?
The InChIKey is JUIITCJXTHLCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2S2/c1-11-10-16(22-14-6-2-12(18)3-7-14)21-17(20-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3.
What are the key properties of 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine?
2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine has a molecular weight of 346.43 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(4-fluorophenyl)sulfanyl]-6-methylpyrimidine is sourced from PubChem (CID 901129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).