methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate

C24H19FIN3O3 — CID 89367137

IUPACmethyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1
InChIInChI=1S/C24H19FIN3O3/c1-31-24(30)16-5-7-21-20(11-16)23(28-14-27-21)29-19-6-8-22(17(10-19)12-26)32-13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,27,28,29)
InChIKeyNMGPOXWLXWJHAR-UHFFFAOYSA-N
MW543.34 g/mol
LogP5.81
Rot. Bonds7

About methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate

methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate (PubChem CID 89367137) has the molecular formula C24H19FIN3O3 and a molecular weight of 543.34 g/mol. Its IUPAC name is methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
PubChem CID89367137
Molecular FormulaC24H19FIN3O3
Molecular Weight543.34 g/mol
Exact Mass543.05
IUPAC Namemethyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1
InChIInChI=1S/C24H19FIN3O3/c1-31-24(30)16-5-7-21-20(11-16)23(28-14-27-21)29-19-6-8-22(17(10-19)12-26)32-13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,27,28,29)
InChIKeyNMGPOXWLXWJHAR-UHFFFAOYSA-N
XLogP5.81
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.34
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
CID 89367136
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]but-2-yn-1-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
CID 160736344
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
CID 87393882
1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
CID 130348270
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate?
The IUPAC name of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate (CID 89367137) is methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate is COC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1.
What is the InChIKey of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate?
The InChIKey is NMGPOXWLXWJHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FIN3O3/c1-31-24(30)16-5-7-21-20(11-16)23(28-14-27-21)29-19-6-8-22(17(10-19)12-26)32-13-15-3-2-4-18(25)9-15/h2-11,14H,12-13H2,1H3,(H,27,28,29).
What are the key properties of methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate?
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate has a molecular weight of 543.34 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate is sourced from PubChem (CID 89367137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).