(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide

C24H26BrN5O2 — CID 44564193

IUPAC(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H26BrN5O2/c1-30(2)12-4-11-26-23(32)10-8-20(31)13-17-7-9-22-21(14-17)24(28-16-27-22)29-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,32)(H,27,28,29)/b10-8+
InChIKeyYVUDJQPCWZYLTL-CSKARUKUSA-N
MW496.41 g/mol
LogP3.87
Rot. Bonds10

About (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide

(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide (PubChem CID 44564193) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide.

Molecular Properties

Compound Name(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide
PubChem CID44564193
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H26BrN5O2/c1-30(2)12-4-11-26-23(32)10-8-20(31)13-17-7-9-22-21(14-17)24(28-16-27-22)29-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,32)(H,27,28,29)/b10-8+
InChIKeyYVUDJQPCWZYLTL-CSKARUKUSA-N
XLogP3.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide?
The IUPAC name of (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide (CID 44564193) is (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide.
What is the SMILES notation for (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide?
The canonical SMILES for (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide is CN(C)CCCNC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide?
The InChIKey is YVUDJQPCWZYLTL-CSKARUKUSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-30(2)12-4-11-26-23(32)10-8-20(31)13-17-7-9-22-21(14-17)24(28-16-27-22)29-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,32)(H,27,28,29)/b10-8+.
What are the key properties of (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide?
(E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide has a molecular weight of 496.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-N-[3-(dimethylamino)propyl]-4-oxopent-2-enamide is sourced from PubChem (CID 44564193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).