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

C13H10F3N3O3 — CID 10686625

IUPACmethyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C13H10F3N3O3/c1-22-11(21)9-6-18(9)19-10(20)7-4-2-3-5-8(7)17-12(19)13(14,15)16/h2-5,9H,6H2,1H3
InChIKeyAOJBXHXVCVBWSI-UHFFFAOYSA-N
MW313.24 g/mol
LogP0.91
Rot. Bonds2

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

methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate (PubChem CID 10686625) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
PubChem CID10686625
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Namemethyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C13H10F3N3O3/c1-22-11(21)9-6-18(9)19-10(20)7-4-2-3-5-8(7)17-12(19)13(14,15)16/h2-5,9H,6H2,1H3
InChIKeyAOJBXHXVCVBWSI-UHFFFAOYSA-N
XLogP0.91
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate
CID 10713178
3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
CID 23247551
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-(cyclohexa-2,5-dien-1-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 23247545
3-(9,10-dihydroanthracen-9-ylamino)-2-(trifluoromethyl)quinazolin-4-one
CID 101169326
4H-pyrazino[2,1-b]quinazoline-3,6-dione;2,2,2-trifluoroacetic acid
CID 172864968
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
CID 112731955
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2R,3S)-3-methyl-1-[2-(2-methylpropyl)-4-oxoquinazolin-3-yl]-3-phenylaziridine-2-carboxylate
CID 10408148
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate (CID 10686625) is methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate is COC(=O)C1CN1n1c(C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
The InChIKey is AOJBXHXVCVBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-22-11(21)9-6-18(9)19-10(20)7-4-2-3-5-8(7)17-12(19)13(14,15)16/h2-5,9H,6H2,1H3.
What are the key properties of methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate?
methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate has a molecular weight of 313.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]aziridine-2-carboxylate is sourced from PubChem (CID 10686625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).