6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C21H21BrN4O3 — CID 31111530

IUPAC6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H21BrN4O3/c22-15-5-6-17-16(13-15)21(29)26(14-23-17)8-7-20(28)25-11-9-24(10-12-25)18-3-1-2-4-19(18)27/h1-6,13-14,27H,7-12H2
InChIKeyVXQHIBZUPQXEKM-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.60
Rot. Bonds4

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

6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 31111530) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID31111530
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H21BrN4O3/c22-15-5-6-17-16(13-15)21(29)26(14-23-17)8-7-20(28)25-11-9-24(10-12-25)18-3-1-2-4-19(18)27/h1-6,13-14,27H,7-12H2
InChIKeyVXQHIBZUPQXEKM-UHFFFAOYSA-N
XLogP2.60
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]quinazolin-4-one
CID 34442046
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
6-bromo-3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]quinazolin-4-one
CID 38378074
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045414
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
6-chloro-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 134005488

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 31111530) is 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is VXQHIBZUPQXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c22-15-5-6-17-16(13-15)21(29)26(14-23-17)8-7-20(28)25-11-9-24(10-12-25)18-3-1-2-4-19(18)27/h1-6,13-14,27H,7-12H2.
What are the key properties of 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 457.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 31111530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).