tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate

C16H16F3N3O3 — CID 10713178

IUPACtert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C16H16F3N3O3/c1-15(2,3)25-13(24)11-8-21(11)22-12(23)9-6-4-5-7-10(9)20-14(22)16(17,18)19/h4-7,11H,8H2,1-3H3
InChIKeyQJYPWQUPGXMXNZ-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate

tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate (PubChem CID 10713178) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
PubChem CID10713178
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nametert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C16H16F3N3O3/c1-15(2,3)25-13(24)11-8-21(11)22-12(23)9-6-4-5-7-10(9)20-14(22)16(17,18)19/h4-7,11H,8H2,1-3H3
InChIKeyQJYPWQUPGXMXNZ-UHFFFAOYSA-N
XLogP2.08
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10686625
3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
CID 23247551
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
tert-butyl (1R,5S)-6-[3-methyl-3-[2-(trifluoromethyl)quinazolin-4-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 159761175
3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 23247545
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
CID 172864968
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate (CID 10713178) is tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate is CC(C)(C)OC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The InChIKey is QJYPWQUPGXMXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-15(2,3)25-13(24)11-8-21(11)22-12(23)9-6-4-5-7-10(9)20-14(22)16(17,18)19/h4-7,11H,8H2,1-3H3.
What are the key properties of tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate is sourced from PubChem (CID 10713178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).