[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate

C19H14FN3O3 — CID 45140352

IUPAC[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(OC(C)=O)cc23)ccc1F
InChIInChI=1S/C19H14FN3O3/c1-4-12-7-13(5-6-15(12)20)23-19-14-8-18(26-11(2)24)17(25-3)9-16(14)21-10-22-19/h1,5-10H,2-3H3,(H,21,22,23)
InChIKeyHWEPGOBNKGSELI-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.43
Rot. Bonds4

About [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate

[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate (PubChem CID 45140352) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
PubChem CID45140352
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(OC(C)=O)cc23)ccc1F
InChIInChI=1S/C19H14FN3O3/c1-4-12-7-13(5-6-15(12)20)23-19-14-8-18(26-11(2)24)17(25-3)9-16(14)21-10-22-19/h1,5-10H,2-3H3,(H,21,22,23)
InChIKeyHWEPGOBNKGSELI-UHFFFAOYSA-N
XLogP3.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 58172595
[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
CID 155004316
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
[5-[[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenyl] acetate
CID 11037387
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
CID 163197421
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960
[4-(2-fluoro-4-methyl-5-phenylmethoxyanilino)-6-methoxyquinazolin-7-yl] acetate
CID 21260312

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate?
The IUPAC name of [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate (CID 45140352) is [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate.
What is the SMILES notation for [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate?
The canonical SMILES for [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate is C#Cc1cc(Nc2ncnc3cc(OC)c(OC(C)=O)cc23)ccc1F.
What is the InChIKey of [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate?
The InChIKey is HWEPGOBNKGSELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-4-12-7-13(5-6-15(12)20)23-19-14-8-18(26-11(2)24)17(25-3)9-16(14)21-10-22-19/h1,5-10H,2-3H3,(H,21,22,23).
What are the key properties of [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate?
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate has a molecular weight of 351.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate is sourced from PubChem (CID 45140352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).