4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine

C7H4Cl2F3N3O2S — CID 22268938

IUPAC4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)nc(SCCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H4Cl2F3N3O2S/c8-4-3(15(16)17)5(9)14-6(13-4)18-2-1-7(10,11)12/h1-2H2
InChIKeyOOXSPRVTTSGCQK-UHFFFAOYSA-N
MW322.10 g/mol
LogP3.74
Rot. Bonds4

About 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine

4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine (PubChem CID 22268938) has the molecular formula C7H4Cl2F3N3O2S and a molecular weight of 322.10 g/mol. Its IUPAC name is 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine
PubChem CID22268938
Molecular FormulaC7H4Cl2F3N3O2S
Molecular Weight322.10 g/mol
Exact Mass320.94
IUPAC Name4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine
SMILESO=[N+]([O-])c1c(Cl)nc(SCCC(F)(F)F)nc1Cl
InChIInChI=1S/C7H4Cl2F3N3O2S/c8-4-3(15(16)17)5(9)14-6(13-4)18-2-1-7(10,11)12/h1-2H2
InChIKeyOOXSPRVTTSGCQK-UHFFFAOYSA-N
XLogP3.74
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine (CID 22268938) is 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine is O=[N+]([O-])c1c(Cl)nc(SCCC(F)(F)F)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine?
The InChIKey is OOXSPRVTTSGCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2F3N3O2S/c8-4-3(15(16)17)5(9)14-6(13-4)18-2-1-7(10,11)12/h1-2H2.
What are the key properties of 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine?
4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine has a molecular weight of 322.10 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-nitro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine is sourced from PubChem (CID 22268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).