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

C17H12F2N2S2 — CID 21256779

IUPAC4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine
SMILESCc1nc(Sc2ccc(F)cc2)cc(Sc2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2S2/c1-11-20-16(22-14-6-2-12(18)3-7-14)10-17(21-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3
InChIKeyGGZQCZHQRUMNPL-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.37
Rot. Bonds4

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

4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine (PubChem CID 21256779) has the molecular formula C17H12F2N2S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine
PubChem CID21256779
Molecular FormulaC17H12F2N2S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine
SMILESCc1nc(Sc2ccc(F)cc2)cc(Sc2ccc(F)cc2)n1
InChIInChI=1S/C17H12F2N2S2/c1-11-20-16(22-14-6-2-12(18)3-7-14)10-17(21-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3
InChIKeyGGZQCZHQRUMNPL-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 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine?
The IUPAC name of 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine (CID 21256779) is 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine.
What is the SMILES notation for 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine?
The canonical SMILES for 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine is Cc1nc(Sc2ccc(F)cc2)cc(Sc2ccc(F)cc2)n1.
What is the InChIKey of 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine?
The InChIKey is GGZQCZHQRUMNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2S2/c1-11-20-16(22-14-6-2-12(18)3-7-14)10-17(21-11)23-15-8-4-13(19)5-9-15/h2-10H,1H3.
What are the key properties of 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine?
4,6-bis[(4-fluorophenyl)sulfanyl]-2-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 4,6-bis[(4-fluorophenyl)sulfanyl]-2-methylpyrimidine is sourced from PubChem (CID 21256779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).