[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate

C25H22FN3O4 — CID 21260312

IUPAC[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
SMILESCOc1cc2c(Nc3cc(OCc4ccccc4)c(C)cc3F)ncnc2cc1OC(C)=O
InChIInChI=1S/C25H22FN3O4/c1-15-9-19(26)21(12-22(15)32-13-17-7-5-4-6-8-17)29-25-18-10-23(31-3)24(33-16(2)30)11-20(18)27-14-28-25/h4-12,14H,13H2,1-3H3,(H,27,28,29)
InChIKeyKGEIWINLRVILOW-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.33
Rot. Bonds7

About [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate

[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate (PubChem CID 21260312) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate.

Molecular Properties

Compound Name[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
PubChem CID21260312
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
SMILESCOc1cc2c(Nc3cc(OCc4ccccc4)c(C)cc3F)ncnc2cc1OC(C)=O
InChIInChI=1S/C25H22FN3O4/c1-15-9-19(26)21(12-22(15)32-13-17-7-5-4-6-8-17)29-25-18-10-23(31-3)24(33-16(2)30)11-20(18)27-14-28-25/h4-12,14H,13H2,1-3H3,(H,27,28,29)
InChIKeyKGEIWINLRVILOW-UHFFFAOYSA-N
XLogP5.33
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-bromo-2-fluorophenyl)-6-methyl-7-phenylmethoxyquinazolin-4-amine
CID 141288058
[5-[[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenyl] acetate
CID 11037387
N-(2-bromo-4-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
CID 141250948
N-[4-[(2-fluorophenyl)methoxy]-2-methylphenyl]-6,7-dimethoxyquinazolin-4-amine
CID 54450095
[7-acetyloxy-4-[2-(trifluoromethyl)anilino]quinazolin-6-yl] acetate
CID 122446156
N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
CID 22732318
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-ol
CID 135549384

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate?
The IUPAC name of [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate (CID 21260312) is [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate.
What is the SMILES notation for [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate?
The canonical SMILES for [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate is COc1cc2c(Nc3cc(OCc4ccccc4)c(C)cc3F)ncnc2cc1OC(C)=O.
What is the InChIKey of [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate?
The InChIKey is KGEIWINLRVILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-15-9-19(26)21(12-22(15)32-13-17-7-5-4-6-8-17)29-25-18-10-23(31-3)24(33-16(2)30)11-20(18)27-14-28-25/h4-12,14H,13H2,1-3H3,(H,27,28,29).
What are the key properties of [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate?
[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate has a molecular weight of 447.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate is sourced from PubChem (CID 21260312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).