sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate

C18H10F3N5O2S — CID 173494159

IUPACsulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILES[N-]=[N+]=Nc1nc(C(F)(F)F)nc(-c2ccc(C(=O)OS)cc2)c1-c1ccccc1
InChIInChI=1S/C18H10F3N5O2S/c19-18(20,21)17-23-14(11-6-8-12(9-7-11)16(27)28-29)13(15(24-17)25-26-22)10-4-2-1-3-5-10/h1-9,29H
InChIKeyWKGJLJPXEKRLPX-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.77
Rot. Bonds4

About sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate

sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 173494159) has the molecular formula C18H10F3N5O2S and a molecular weight of 417.37 g/mol. Its IUPAC name is sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namesulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID173494159
Molecular FormulaC18H10F3N5O2S
Molecular Weight417.37 g/mol
Exact Mass417.05
IUPAC Namesulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILES[N-]=[N+]=Nc1nc(C(F)(F)F)nc(-c2ccc(C(=O)OS)cc2)c1-c1ccccc1
InChIInChI=1S/C18H10F3N5O2S/c19-18(20,21)17-23-14(11-6-8-12(9-7-11)16(27)28-29)13(15(24-17)25-26-22)10-4-2-1-3-5-10/h1-9,29H
InChIKeyWKGJLJPXEKRLPX-UHFFFAOYSA-N
XLogP5.77
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 173494159) is sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate is [N-]=[N+]=Nc1nc(C(F)(F)F)nc(-c2ccc(C(=O)OS)cc2)c1-c1ccccc1.
What is the InChIKey of sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is WKGJLJPXEKRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O2S/c19-18(20,21)17-23-14(11-6-8-12(9-7-11)16(27)28-29)13(15(24-17)25-26-22)10-4-2-1-3-5-10/h1-9,29H.
What are the key properties of sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate?
sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 417.37 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 173494159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).