(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

C19H16Br2N4O2 — CID 22269894

IUPAC(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CBr
InChIInChI=1S/C19H16Br2N4O2/c1-27-17-10-15-14(9-16(17)25-18(26)6-3-7-20)19(23-11-22-15)24-13-5-2-4-12(21)8-13/h2-6,8-11H,7H2,1H3,(H,25,26)(H,22,23,24)/b6-3+
InChIKeyIOSRPOYCMJIXET-ZZXKWVIFSA-N
MW492.17 g/mol
LogP5.03
Rot. Bonds6

About (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 22269894) has the molecular formula C19H16Br2N4O2 and a molecular weight of 492.17 g/mol. Its IUPAC name is (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID22269894
Molecular FormulaC19H16Br2N4O2
Molecular Weight492.17 g/mol
Exact Mass489.96
IUPAC Name(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CBr
InChIInChI=1S/C19H16Br2N4O2/c1-27-17-10-15-14(9-16(17)25-18(26)6-3-7-20)19(23-11-22-15)24-13-5-2-4-12(21)8-13/h2-6,8-11H,7H2,1H3,(H,25,26)(H,22,23,24)/b6-3+
InChIKeyIOSRPOYCMJIXET-ZZXKWVIFSA-N
XLogP5.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.17
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
methyl 2-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl-methylamino]acetate
CID 22269988
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464
methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
CID 22270129
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
(Z)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 85471151
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
ethyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]pyrrolidine-2-carboxylate
CID 22270142

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (CID 22269894) is (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CBr.
What is the InChIKey of (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is IOSRPOYCMJIXET-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16Br2N4O2/c1-27-17-10-15-14(9-16(17)25-18(26)6-3-7-20)19(23-11-22-15)24-13-5-2-4-12(21)8-13/h2-6,8-11H,7H2,1H3,(H,25,26)(H,22,23,24)/b6-3+.
What are the key properties of (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
(E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 492.17 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 22269894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).