7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one

C21H22BrClN4O — CID 146235847

IUPAC7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C21H22BrClN4O/c1-13(2)14-5-3-4-6-18(14)27-19-12-16(22)17(23)11-15(19)20(25-21(27)28)26-9-7-24-8-10-26/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeySOFGNANPPOUOIP-UHFFFAOYSA-N
MW461.79 g/mol
LogP4.33
Rot. Bonds3

About 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one

7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 146235847) has the molecular formula C21H22BrClN4O and a molecular weight of 461.79 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID146235847
Molecular FormulaC21H22BrClN4O
Molecular Weight461.79 g/mol
Exact Mass460.07
IUPAC Name7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C21H22BrClN4O/c1-13(2)14-5-3-4-6-18(14)27-19-12-16(22)17(23)11-15(19)20(25-21(27)28)26-9-7-24-8-10-26/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeySOFGNANPPOUOIP-UHFFFAOYSA-N
XLogP4.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 146235847) is 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is CC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2)c2cc(Cl)c(Br)cc21.
What is the InChIKey of 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is SOFGNANPPOUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O/c1-13(2)14-5-3-4-6-18(14)27-19-12-16(22)17(23)11-15(19)20(25-21(27)28)26-9-7-24-8-10-26/h3-6,11-13,24H,7-10H2,1-2H3.
What are the key properties of 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 461.79 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 146235847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).