1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one

C16H15F3N2O2 — CID 147353970

IUPAC1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=C(O)c1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-15(2,3)14(23)11(16(17,18)19)13(22)12-9-6-4-5-7-10(9)20-8-21-12/h4-8,22H,1-3H3
InChIKeyMGUNUMYBYLRRPZ-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.08
Rot. Bonds2

About 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one

1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one (PubChem CID 147353970) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one
PubChem CID147353970
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)C(=C(O)c1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-15(2,3)14(23)11(16(17,18)19)13(22)12-9-6-4-5-7-10(9)20-8-21-12/h4-8,22H,1-3H3
InChIKeyMGUNUMYBYLRRPZ-UHFFFAOYSA-N
XLogP4.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one?
The IUPAC name of 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one (CID 147353970) is 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one is CC(C)(C)C(=O)C(=C(O)c1ncnc2ccccc12)C(F)(F)F.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one?
The InChIKey is MGUNUMYBYLRRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-15(2,3)14(23)11(16(17,18)19)13(22)12-9-6-4-5-7-10(9)20-8-21-12/h4-8,22H,1-3H3.
What are the key properties of 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one?
1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one has a molecular weight of 324.30 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-1-quinazolin-4-yl-2-(trifluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 147353970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).