N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

C21H21BrN4O3 — CID 69320575

IUPACN-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C21H21BrN4O3/c1-3-20(27)26-18-11-16-17(12-19(18)29-9-8-28-4-2)23-13-24-21(16)25-15-7-5-6-14(22)10-15/h3,5-7,10-13H,1,4,8-9H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQXHCGSPOZWMNJF-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.68
Rot. Bonds9

About N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 69320575) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID69320575
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC NameN-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCC
InChIInChI=1S/C21H21BrN4O3/c1-3-20(27)26-18-11-16-17(12-19(18)29-9-8-28-4-2)23-13-24-21(16)25-15-7-5-6-14(22)10-15/h3,5-7,10-13H,1,4,8-9H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyQXHCGSPOZWMNJF-UHFFFAOYSA-N
XLogP4.68
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
CID 150328696
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187
ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
CID 22269925
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69319880
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 22269894
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide (CID 69320575) is N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCC.
What is the InChIKey of N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is QXHCGSPOZWMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-3-20(27)26-18-11-16-17(12-19(18)29-9-8-28-4-2)23-13-24-21(16)25-15-7-5-6-14(22)10-15/h3,5-7,10-13H,1,4,8-9H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 457.33 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69320575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).