4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine

C16H9F2N3O2S2 — CID 11837238

IUPAC4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Sc2ccc(F)cc2)ncnc1Sc1ccc(F)cc1
InChIInChI=1S/C16H9F2N3O2S2/c17-10-1-5-12(6-2-10)24-15-14(21(22)23)16(20-9-19-15)25-13-7-3-11(18)4-8-13/h1-9H
InChIKeyTZNSJZLXHLLFDI-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.97
Rot. Bonds5

About 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine

4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine (PubChem CID 11837238) has the molecular formula C16H9F2N3O2S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine.

Molecular Properties

Compound Name4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine
PubChem CID11837238
Molecular FormulaC16H9F2N3O2S2
Molecular Weight377.40 g/mol
Exact Mass377.01
IUPAC Name4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Sc2ccc(F)cc2)ncnc1Sc1ccc(F)cc1
InChIInChI=1S/C16H9F2N3O2S2/c17-10-1-5-12(6-2-10)24-15-14(21(22)23)16(20-9-19-15)25-13-7-3-11(18)4-8-13/h1-9H
InChIKeyTZNSJZLXHLLFDI-UHFFFAOYSA-N
XLogP4.97
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine?
The IUPAC name of 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine (CID 11837238) is 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine.
What is the SMILES notation for 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine?
The canonical SMILES for 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine is O=[N+]([O-])c1c(Sc2ccc(F)cc2)ncnc1Sc1ccc(F)cc1.
What is the InChIKey of 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine?
The InChIKey is TZNSJZLXHLLFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O2S2/c17-10-1-5-12(6-2-10)24-15-14(21(22)23)16(20-9-19-15)25-13-7-3-11(18)4-8-13/h1-9H.
What are the key properties of 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine?
4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine has a molecular weight of 377.40 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine is sourced from PubChem (CID 11837238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).