1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone

C20H19BrN4O — CID 1113499

IUPAC1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C20H19BrN4O/c1-14(26)24-9-11-25(12-10-24)20-22-18-8-7-16(21)13-17(18)19(23-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyXMYRPKYWRXALFW-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.73
Rot. Bonds2

About 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone

1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone (PubChem CID 1113499) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
PubChem CID1113499
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIInChI=1S/C20H19BrN4O/c1-14(26)24-9-11-25(12-10-24)20-22-18-8-7-16(21)13-17(18)19(23-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyXMYRPKYWRXALFW-UHFFFAOYSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone (CID 1113499) is 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1.
What is the InChIKey of 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is XMYRPKYWRXALFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-14(26)24-9-11-25(12-10-24)20-22-18-8-7-16(21)13-17(18)19(23-20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone?
1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 411.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1113499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).