N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide

C18H16BrF2N5O2 — CID 69100418

IUPACN-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1cc2ncnc(Nc3c(F)cc(Br)cc3F)c2cc1N
InChIInChI=1S/C18H16BrF2N5O2/c1-9(27)23-2-3-28-16-7-15-11(6-14(16)22)18(25-8-24-15)26-17-12(20)4-10(19)5-13(17)21/h4-8H,2-3,22H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyHRHNCZVNGZVYKE-UHFFFAOYSA-N
MW452.26 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide

N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide (PubChem CID 69100418) has the molecular formula C18H16BrF2N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
PubChem CID69100418
Molecular FormulaC18H16BrF2N5O2
Molecular Weight452.26 g/mol
Exact Mass451.05
IUPAC NameN-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
SMILESCC(=O)NCCOc1cc2ncnc(Nc3c(F)cc(Br)cc3F)c2cc1N
InChIInChI=1S/C18H16BrF2N5O2/c1-9(27)23-2-3-28-16-7-15-11(6-14(16)22)18(25-8-24-15)26-17-12(20)4-10(19)5-13(17)21/h4-8H,2-3,22H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyHRHNCZVNGZVYKE-UHFFFAOYSA-N
XLogP3.51
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568
[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
CID 89465100
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
N-[2-[4-[4-bromo-2-(trifluoromethyl)anilino]quinazolin-7-yl]oxyethyl]acetamide
CID 141171354
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 69100239

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide?
The IUPAC name of N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide (CID 69100418) is N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide is CC(=O)NCCOc1cc2ncnc(Nc3c(F)cc(Br)cc3F)c2cc1N.
What is the InChIKey of N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide?
The InChIKey is HRHNCZVNGZVYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N5O2/c1-9(27)23-2-3-28-16-7-15-11(6-14(16)22)18(25-8-24-15)26-17-12(20)4-10(19)5-13(17)21/h4-8H,2-3,22H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide?
N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide has a molecular weight of 452.26 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide is sourced from PubChem (CID 69100418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).