2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

C11H5F3N4O6S — CID 5077346

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H5F3N4O6S/c12-11(13,14)4-1-5(17(21)22)9(6(2-4)18(23)24)25-10-15-7(19)3-8(20)16-10/h1-3H,(H2,15,16,19,20)
InChIKeyWRZQGSAEIWFFGE-UHFFFAOYSA-N
MW378.24 g/mol
LogP2.46
Rot. Bonds4

About 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 5077346) has the molecular formula C11H5F3N4O6S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID5077346
Molecular FormulaC11H5F3N4O6S
Molecular Weight378.24 g/mol
Exact Mass377.99
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H5F3N4O6S/c12-11(13,14)4-1-5(17(21)22)9(6(2-4)18(23)24)25-10-15-7(19)3-8(20)16-10/h1-3H,(H2,15,16,19,20)
InChIKeyWRZQGSAEIWFFGE-UHFFFAOYSA-N
XLogP2.46
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one (CID 5077346) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is O=c1cc(O)nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is WRZQGSAEIWFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O6S/c12-11(13,14)4-1-5(17(21)22)9(6(2-4)18(23)24)25-10-15-7(19)3-8(20)16-10/h1-3H,(H2,15,16,19,20).
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 378.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 5077346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).