[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate

C22H15F3N4O6S — CID 146470038

IUPAC[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
SMILESCc1cc(Nc2ncnc3cc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])cc23)ccc1Oc1ccccc1
InChIInChI=1S/C22H15F3N4O6S/c1-13-9-14(7-8-19(13)34-15-5-3-2-4-6-15)28-21-16-10-18(29(30)31)20(11-17(16)26-12-27-21)35-36(32,33)22(23,24)25/h2-12H,1H3,(H,26,27,28)
InChIKeyGPNNJPLSZZVXPA-UHFFFAOYSA-N
MW520.45 g/mol
LogP5.61
Rot. Bonds7

About [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate

[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate (PubChem CID 146470038) has the molecular formula C22H15F3N4O6S and a molecular weight of 520.45 g/mol. Its IUPAC name is [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
PubChem CID146470038
Molecular FormulaC22H15F3N4O6S
Molecular Weight520.45 g/mol
Exact Mass520.07
IUPAC Name[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate
SMILESCc1cc(Nc2ncnc3cc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])cc23)ccc1Oc1ccccc1
InChIInChI=1S/C22H15F3N4O6S/c1-13-9-14(7-8-19(13)34-15-5-3-2-4-6-15)28-21-16-10-18(29(30)31)20(11-17(16)26-12-27-21)35-36(32,33)22(23,24)25/h2-12H,1H3,(H,26,27,28)
InChIKeyGPNNJPLSZZVXPA-UHFFFAOYSA-N
XLogP5.61
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 167668769
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431881
(1S)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431824
ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
CID 162431536
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate (CID 146470038) is [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate is Cc1cc(Nc2ncnc3cc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])cc23)ccc1Oc1ccccc1.
What is the InChIKey of [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate?
The InChIKey is GPNNJPLSZZVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O6S/c1-13-9-14(7-8-19(13)34-15-5-3-2-4-6-15)28-21-16-10-18(29(30)31)20(11-17(16)26-12-27-21)35-36(32,33)22(23,24)25/h2-12H,1H3,(H,26,27,28).
What are the key properties of [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate?
[4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate has a molecular weight of 520.45 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-phenoxyanilino)-6-nitroquinazolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146470038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).