(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid

C22H19BrN4O3 — CID 1420706

IUPAC(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H19BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-9,14H,10-13H2,(H,29,30)/b9-8+
InChIKeyNIMDZQMFRBMHIH-CMDGGOBGSA-N
MW467.32 g/mol
LogP3.35
Rot. Bonds4

About (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 1420706) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID1420706
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C22H19BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-9,14H,10-13H2,(H,29,30)/b9-8+
InChIKeyNIMDZQMFRBMHIH-CMDGGOBGSA-N
XLogP3.35
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbaldehyde
CID 1115266
6-[4-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 2950794
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
N-(4-bromophenyl)-1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-4-carboxamide
CID 4729103
(1S,6R)-6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 1069557
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
(NE)-N-[(6-bromo-4-phenylquinazolin-2-yl)methylidene]hydroxylamine
CID 135570543
6-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4751818
6-bromo-2-methyl-4-phenylquinazoline
CID 4713931
5-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 167936923
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
[1-(4-phenylquinazolin-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 27816575

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 1420706) is (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is NIMDZQMFRBMHIH-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c23-16-6-7-18-17(14-16)21(15-4-2-1-3-5-15)25-22(24-18)27-12-10-26(11-13-27)19(28)8-9-20(29)30/h1-9,14H,10-13H2,(H,29,30)/b9-8+.
What are the key properties of (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 467.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).