3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one

C26H31BrN4O2 — CID 42716002

IUPAC3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCCCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O2/c1-3-4-5-10-24(32)30-17-15-29(16-18-30)19(2)25-28-23-9-7-6-8-22(23)26(33)31(25)21-13-11-20(27)12-14-21/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3
InChIKeyUYZIUPQQPJTSEA-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.93
Rot. Bonds7

About 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one

3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one (PubChem CID 42716002) has the molecular formula C26H31BrN4O2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
PubChem CID42716002
Molecular FormulaC26H31BrN4O2
Molecular Weight511.46 g/mol
Exact Mass510.16
IUPAC Name3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one
SMILESCCCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1
InChIInChI=1S/C26H31BrN4O2/c1-3-4-5-10-24(32)30-17-15-29(16-18-30)19(2)25-28-23-9-7-6-8-22(23)26(33)31(25)21-13-11-20(27)12-14-21/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3
InChIKeyUYZIUPQQPJTSEA-UHFFFAOYSA-N
XLogP4.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
3-(4-ethoxyphenyl)-2-[1-(3-methyl-4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722333
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)heptanamide
CID 42715926
N-(2-bromophenyl)-4-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]piperazine-1-carboxamide
CID 3550129
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylhexanamide
CID 42721726
2-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 42714371

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one (CID 42716002) is 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one is CCCCCC(=O)N1CCN(C(C)c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
The InChIKey is UYZIUPQQPJTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O2/c1-3-4-5-10-24(32)30-17-15-29(16-18-30)19(2)25-28-23-9-7-6-8-22(23)26(33)31(25)21-13-11-20(27)12-14-21/h6-9,11-14,19H,3-5,10,15-18H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one?
3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one has a molecular weight of 511.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[1-(4-hexanoylpiperazin-1-yl)ethyl]quinazolin-4-one is sourced from PubChem (CID 42716002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).