2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate

C17H12F2N3O3- — CID 163197421

IUPAC2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1CC(=O)[O-]
InChIInChI=1S/C17H13F2N3O3/c1-25-15-7-14-11(4-9(15)5-16(23)24)17(21-8-20-14)22-10-2-3-12(18)13(19)6-10/h2-4,6-8H,5H2,1H3,(H,23,24)(H,20,21,22)/p-1
InChIKeyYLKSFYJKFQMSOV-UHFFFAOYSA-M
MW344.30 g/mol
LogP1.95
Rot. Bonds5

About 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate

2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate (PubChem CID 163197421) has the molecular formula C17H12F2N3O3- and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate.

Molecular Properties

Compound Name2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
PubChem CID163197421
Molecular FormulaC17H12F2N3O3-
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1CC(=O)[O-]
InChIInChI=1S/C17H13F2N3O3/c1-25-15-7-14-11(4-9(15)5-16(23)24)17(21-8-20-14)22-10-2-3-12(18)13(19)6-10/h2-4,6-8H,5H2,1H3,(H,23,24)(H,20,21,22)/p-1
InChIKeyYLKSFYJKFQMSOV-UHFFFAOYSA-M
XLogP1.95
TPSA87.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate?
The IUPAC name of 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate (CID 163197421) is 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate.
What is the SMILES notation for 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate?
The canonical SMILES for 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate is COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1CC(=O)[O-].
What is the InChIKey of 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate?
The InChIKey is YLKSFYJKFQMSOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F2N3O3/c1-25-15-7-14-11(4-9(15)5-16(23)24)17(21-8-20-14)22-10-2-3-12(18)13(19)6-10/h2-4,6-8H,5H2,1H3,(H,23,24)(H,20,21,22)/p-1.
What are the key properties of 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate?
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate has a molecular weight of 344.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate is sourced from PubChem (CID 163197421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).