[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate

C21H13ClIN3O2 — CID 71556919

IUPAC[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
SMILESO=C(Oc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl)c1ccccc1
InChIInChI=1S/C21H13ClIN3O2/c22-17-11-15(7-9-19(17)28-21(27)13-4-2-1-3-5-13)26-20-16-10-14(23)6-8-18(16)24-12-25-20/h1-12H,(H,24,25,26)
InChIKeyHPXMUGMCNQRBCL-UHFFFAOYSA-N
MW501.71 g/mol
LogP5.85
Rot. Bonds4

About [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate

[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate (PubChem CID 71556919) has the molecular formula C21H13ClIN3O2 and a molecular weight of 501.71 g/mol. Its IUPAC name is [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
PubChem CID71556919
Molecular FormulaC21H13ClIN3O2
Molecular Weight501.71 g/mol
Exact Mass500.97
IUPAC Name[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
SMILESO=C(Oc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl)c1ccccc1
InChIInChI=1S/C21H13ClIN3O2/c22-17-11-15(7-9-19(17)28-21(27)13-4-2-1-3-5-13)26-20-16-10-14(23)6-8-18(16)24-12-25-20/h1-12H,(H,24,25,26)
InChIKeyHPXMUGMCNQRBCL-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[[6-(5-formylfuran-2-yl)quinazolin-4-yl]amino]phenyl] benzoate
CID 71556920
4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
CID 7137666
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
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
CID 18967593
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
CID 126723913
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-3-carboxamide
CID 11554402
[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride
CID 18967674
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate?
The IUPAC name of [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate (CID 71556919) is [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate.
What is the SMILES notation for [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate?
The canonical SMILES for [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate is O=C(Oc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl)c1ccccc1.
What is the InChIKey of [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate?
The InChIKey is HPXMUGMCNQRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClIN3O2/c22-17-11-15(7-9-19(17)28-21(27)13-4-2-1-3-5-13)26-20-16-10-14(23)6-8-18(16)24-12-25-20/h1-12H,(H,24,25,26).
What are the key properties of [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate?
[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate has a molecular weight of 501.71 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate is sourced from PubChem (CID 71556919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).