4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione

C12H13F3N2O2 — CID 123369115

IUPAC4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)5-8(18)7-4-9(12(13,14)15)17-6-16-7/h4,6H,5H2,1-3H3
InChIKeyFIUIGTATGWWAQR-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.68
Rot. Bonds3

About 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione

4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione (PubChem CID 123369115) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione
PubChem CID123369115
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione
SMILESCC(C)(C)C(=O)CC(=O)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)5-8(18)7-4-9(12(13,14)15)17-6-16-7/h4,6H,5H2,1-3H3
InChIKeyFIUIGTATGWWAQR-UHFFFAOYSA-N
XLogP2.68
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione 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 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione?
The IUPAC name of 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione (CID 123369115) is 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione is CC(C)(C)C(=O)CC(=O)c1cc(C(F)(F)F)ncn1.
What is the InChIKey of 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione?
The InChIKey is FIUIGTATGWWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-11(2,3)10(19)5-8(18)7-4-9(12(13,14)15)17-6-16-7/h4,6H,5H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione?
4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione has a molecular weight of 274.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione is sourced from PubChem (CID 123369115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).