6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one

C22H23BrN4O2 — CID 55509282

IUPAC6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
SMILESCN1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C(c2ccccc2)C1
InChIInChI=1S/C22H23BrN4O2/c1-25-11-12-27(20(14-25)16-5-3-2-4-6-16)21(28)9-10-26-15-24-19-8-7-17(23)13-18(19)22(26)29/h2-8,13,15,20H,9-12,14H2,1H3
InChIKeyKKXWAYNQVTTYSW-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.06
Rot. Bonds4

About 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one

6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one (PubChem CID 55509282) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
PubChem CID55509282
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
SMILESCN1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C(c2ccccc2)C1
InChIInChI=1S/C22H23BrN4O2/c1-25-11-12-27(20(14-25)16-5-3-2-4-6-16)21(28)9-10-26-15-24-19-8-7-17(23)13-18(19)22(26)29/h2-8,13,15,20H,9-12,14H2,1H3
InChIKeyKKXWAYNQVTTYSW-UHFFFAOYSA-N
XLogP3.06
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]quinazolin-4-one
CID 51935867
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112809935
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one (CID 55509282) is 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one is CN1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C(c2ccccc2)C1.
What is the InChIKey of 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one?
The InChIKey is KKXWAYNQVTTYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-25-11-12-27(20(14-25)16-5-3-2-4-6-16)21(28)9-10-26-15-24-19-8-7-17(23)13-18(19)22(26)29/h2-8,13,15,20H,9-12,14H2,1H3.
What are the key properties of 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one?
6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one has a molecular weight of 455.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 55509282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).