4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine

C10H4ClF2N3O2S — CID 55035440

IUPAC4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C10H4ClF2N3O2S/c11-9-8(16(17)18)10(15-4-14-9)19-5-1-2-6(12)7(13)3-5/h1-4H
InChIKeyZQXAMOQFXKDQAZ-UHFFFAOYSA-N
MW303.68 g/mol
LogP3.47
Rot. Bonds3

About 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine

4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine (PubChem CID 55035440) has the molecular formula C10H4ClF2N3O2S and a molecular weight of 303.68 g/mol. Its IUPAC name is 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine
PubChem CID55035440
Molecular FormulaC10H4ClF2N3O2S
Molecular Weight303.68 g/mol
Exact Mass302.97
IUPAC Name4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C10H4ClF2N3O2S/c11-9-8(16(17)18)10(15-4-14-9)19-5-1-2-6(12)7(13)3-5/h1-4H
InChIKeyZQXAMOQFXKDQAZ-UHFFFAOYSA-N
XLogP3.47
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 53.47
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-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine (CID 55035440) is 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine is O=[N+]([O-])c1c(Cl)ncnc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine?
The InChIKey is ZQXAMOQFXKDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF2N3O2S/c11-9-8(16(17)18)10(15-4-14-9)19-5-1-2-6(12)7(13)3-5/h1-4H.
What are the key properties of 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine?
4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine has a molecular weight of 303.68 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-difluorophenyl)sulfanyl-5-nitropyrimidine is sourced from PubChem (CID 55035440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).