methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate

C24H26ClN3O6 — CID 141424493

IUPACmethyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OC(C)=O)cc12
InChIInChI=1S/C24H26ClN3O6/c1-15(29)34-22-12-17-18(13-21(22)31-2)26-14-27-24(17)28-19-11-16(25)8-9-20(19)33-10-6-4-5-7-23(30)32-3/h8-9,11-14H,4-7,10H2,1-3H3,(H,26,27,28)
InChIKeyTYCJDHQSPKJLNI-UHFFFAOYSA-N
MW487.94 g/mol
LogP5.07
Rot. Bonds11

About methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate

methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate (PubChem CID 141424493) has the molecular formula C24H26ClN3O6 and a molecular weight of 487.94 g/mol. Its IUPAC name is methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
PubChem CID141424493
Molecular FormulaC24H26ClN3O6
Molecular Weight487.94 g/mol
Exact Mass487.15
IUPAC Namemethyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OC(C)=O)cc12
InChIInChI=1S/C24H26ClN3O6/c1-15(29)34-22-12-17-18(13-21(22)31-2)26-14-27-24(17)28-19-11-16(25)8-9-20(19)33-10-6-4-5-7-23(30)32-3/h8-9,11-14H,4-7,10H2,1-3H3,(H,26,27,28)
InChIKeyTYCJDHQSPKJLNI-UHFFFAOYSA-N
XLogP5.07
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
6-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 127028037
7-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 127028038
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
1-[7-[3-[4-(5-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-2,7-diazaspiro[4.4]nonan-2-yl]ethanone
CID 90284562

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate?
The IUPAC name of methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate (CID 141424493) is methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate.
What is the SMILES notation for methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate?
The canonical SMILES for methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate is COC(=O)CCCCCOc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OC(C)=O)cc12.
What is the InChIKey of methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate?
The InChIKey is TYCJDHQSPKJLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6/c1-15(29)34-22-12-17-18(13-21(22)31-2)26-14-27-24(17)28-19-11-16(25)8-9-20(19)33-10-6-4-5-7-23(30)32-3/h8-9,11-14H,4-7,10H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate?
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate has a molecular weight of 487.94 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate is sourced from PubChem (CID 141424493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).