[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate

C18H15ClFN3O3 — CID 173197249

IUPAC[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(F)cc3C)c2cc1OC(C)=O
InChIInChI=1S/C18H15ClFN3O3/c1-9-4-13(20)12(19)6-14(9)23-18-11-5-17(26-10(2)24)16(25-3)7-15(11)21-8-22-18/h4-8H,1-3H3,(H,21,22,23)
InChIKeyFIPNPMDSEMGJRX-UHFFFAOYSA-N
MW375.79 g/mol
LogP4.41
Rot. Bonds4

About [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate

[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate (PubChem CID 173197249) has the molecular formula C18H15ClFN3O3 and a molecular weight of 375.79 g/mol. Its IUPAC name is [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
PubChem CID173197249
Molecular FormulaC18H15ClFN3O3
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Name[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
SMILESCOc1cc2ncnc(Nc3cc(Cl)c(F)cc3C)c2cc1OC(C)=O
InChIInChI=1S/C18H15ClFN3O3/c1-9-4-13(20)12(19)6-14(9)23-18-11-5-17(26-10(2)24)16(25-3)7-15(11)21-8-22-18/h4-8H,1-3H3,(H,21,22,23)
InChIKeyFIPNPMDSEMGJRX-UHFFFAOYSA-N
XLogP4.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
CID 141424493
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
1-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-methylphenyl]-3,3-dimethylbutane-1,2-dione
CID 170967416
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-ol
CID 135549384
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
N-[4-(3-chlorophenoxy)-2-methylphenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628743
N-[4-[(2-fluorophenyl)methoxy]-2-methylphenyl]-6,7-dimethoxyquinazolin-4-amine
CID 54450095

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate?
The IUPAC name of [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate (CID 173197249) is [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate.
What is the SMILES notation for [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate?
The canonical SMILES for [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate is COc1cc2ncnc(Nc3cc(Cl)c(F)cc3C)c2cc1OC(C)=O.
What is the InChIKey of [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate?
The InChIKey is FIPNPMDSEMGJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3/c1-9-4-13(20)12(19)6-14(9)23-18-11-5-17(26-10(2)24)16(25-3)7-15(11)21-8-22-18/h4-8H,1-3H3,(H,21,22,23).
What are the key properties of [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate?
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate has a molecular weight of 375.79 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate is sourced from PubChem (CID 173197249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).