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

C11H5F3N4O5S — CID 5172760

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H5F3N4O5S/c12-11(13,14)5-3-6(17(20)21)9(7(4-5)18(22)23)24-10-15-2-1-8(19)16-10/h1-4H,(H,15,16,19)
InChIKeySSUGXCKIGWZQBR-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.76
Rot. Bonds4

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

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 5172760) has the molecular formula C11H5F3N4O5S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID5172760
Molecular FormulaC11H5F3N4O5S
Molecular Weight362.25 g/mol
Exact Mass361.99
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=c1ccnc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H5F3N4O5S/c12-11(13,14)5-3-6(17(20)21)9(7(4-5)18(22)23)24-10-15-2-1-8(19)16-10/h1-4H,(H,15,16,19)
InChIKeySSUGXCKIGWZQBR-UHFFFAOYSA-N
XLogP2.76
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 5172760) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is O=c1ccnc(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-1H-pyrimidin-6-one?
The InChIKey is SSUGXCKIGWZQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O5S/c12-11(13,14)5-3-6(17(20)21)9(7(4-5)18(22)23)24-10-15-2-1-8(19)16-10/h1-4H,(H,15,16,19).
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 362.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 5172760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).