6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one

C12H10F3IN2O — CID 178097427

IUPAC6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)c1nc2cc(C(F)(F)F)c(I)cc2c(=O)[nH]1
InChIInChI=1S/C12H10F3IN2O/c1-5(2)10-17-9-4-7(12(13,14)15)8(16)3-6(9)11(19)18-10/h3-5H,1-2H3,(H,17,18,19)
InChIKeyKMIVGFDMCRDWOL-UHFFFAOYSA-N
MW382.12 g/mol
LogP3.67
Rot. Bonds1

About 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097427) has the molecular formula C12H10F3IN2O and a molecular weight of 382.12 g/mol. Its IUPAC name is 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097427
Molecular FormulaC12H10F3IN2O
Molecular Weight382.12 g/mol
Exact Mass381.98
IUPAC Name6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCC(C)c1nc2cc(C(F)(F)F)c(I)cc2c(=O)[nH]1
InChIInChI=1S/C12H10F3IN2O/c1-5(2)10-17-9-4-7(12(13,14)15)8(16)3-6(9)11(19)18-10/h3-5H,1-2H3,(H,17,18,19)
InChIKeyKMIVGFDMCRDWOL-UHFFFAOYSA-N
XLogP3.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;7-methyl-2-propan-2-yl-3H-quinazolin-4-one
CID 165134582
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-iodo-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135428135
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
7-chloro-4-oxo-2-propan-2-yl-3H-quinazoline-6-sulfonamide
CID 137292748
2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097651
5-iodo-2-propan-2-yl-1H-pyrimidin-6-one
CID 60835497
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
7-iodo-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 136757886
2,6-di(propan-2-yl)-4-(trifluoromethyl)-1H-benzimidazole
CID 164713884
2-cyclopropyl-6-[(E)-prop-1-enyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098064
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097427) is 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one is CC(C)c1nc2cc(C(F)(F)F)c(I)cc2c(=O)[nH]1.
What is the InChIKey of 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is KMIVGFDMCRDWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN2O/c1-5(2)10-17-9-4-7(12(13,14)15)8(16)3-6(9)11(19)18-10/h3-5H,1-2H3,(H,17,18,19).
What are the key properties of 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 382.12 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-propan-2-yl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).