2-(trifluoromethyl)-1H-pyrimidine-4,6-dione

C5H3F3N2O2 — CID 59343554

IUPAC2-(trifluoromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(C(F)(F)F)=N1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H2,(H,9,10,11,12)
InChIKeyRIENTMRIVKVMMI-UHFFFAOYSA-N
MW180.08 g/mol
LogP-0.01
Rot. Bonds

About 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione

2-(trifluoromethyl)-1H-pyrimidine-4,6-dione (PubChem CID 59343554) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.08 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(trifluoromethyl)-1H-pyrimidine-4,6-dione
PubChem CID59343554
Molecular FormulaC5H3F3N2O2
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name2-(trifluoromethyl)-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(C(F)(F)F)=N1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H2,(H,9,10,11,12)
InChIKeyRIENTMRIVKVMMI-UHFFFAOYSA-N
XLogP-0.01
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione (CID 59343554) is 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(C(F)(F)F)=N1.
What is the InChIKey of 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione?
The InChIKey is RIENTMRIVKVMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H2,(H,9,10,11,12).
What are the key properties of 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione?
2-(trifluoromethyl)-1H-pyrimidine-4,6-dione has a molecular weight of 180.08 g/mol, XLogP of -0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 59343554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).