1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one

C25H29BrN4O3 — CID 68877683

IUPAC1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCOc1ccccc1-c1nc(N2CCN(C(=O)C(O)CC(C)C)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C25H29BrN4O3/c1-16(2)14-21(31)25(32)30-12-10-29(11-13-30)24-19-15-17(26)8-9-20(19)27-23(28-24)18-6-4-5-7-22(18)33-3/h4-9,15-16,21,31H,10-14H2,1-3H3
InChIKeySQHPATAAIVOXOR-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one

1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one (PubChem CID 68877683) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
PubChem CID68877683
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
SMILESCOc1ccccc1-c1nc(N2CCN(C(=O)C(O)CC(C)C)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C25H29BrN4O3/c1-16(2)14-21(31)25(32)30-12-10-29(11-13-30)24-19-15-17(26)8-9-20(19)27-23(28-24)18-6-4-5-7-22(18)33-3/h4-9,15-16,21,31H,10-14H2,1-3H3
InChIKeySQHPATAAIVOXOR-UHFFFAOYSA-N
XLogP4.12
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one with MolForge

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Related Compounds

(2R)-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;molecular hydrogen
CID 160603801
(2R)-2-hydroxy-4-methyl-1-[4-(7-methyl-2-phenylquinazolin-4-yl)piperazin-1-yl]pentan-1-one
CID 70835274
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
(2R)-1-[4-[6-fluoro-2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
CID 157442409
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660
(2R)-1-[4-[2-(2,6-dimethylphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 158578683
2-(2-methoxyphenyl)-6-nitro-4-pyrrolidin-1-ylquinazoline
CID 59213654
2-hydroxy-1-[4-[2-(2-methylphenyl)quinazolin-4-yl]piperazin-1-yl]pentan-1-one
CID 157193682
4-[4-(3-hydroxy-5-methylhexanoyl)piperazin-1-yl]-2-(2-hydroxyphenyl)quinazoline-6-carbonitrile
CID 143198630
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]hexan-1-one;molecular hydrogen
CID 158576583
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The IUPAC name of 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one (CID 68877683) is 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one is COc1ccccc1-c1nc(N2CCN(C(=O)C(O)CC(C)C)CC2)c2cc(Br)ccc2n1.
What is the InChIKey of 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
The InChIKey is SQHPATAAIVOXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c1-16(2)14-21(31)25(32)30-12-10-29(11-13-30)24-19-15-17(26)8-9-20(19)27-23(28-24)18-6-4-5-7-22(18)33-3/h4-9,15-16,21,31H,10-14H2,1-3H3.
What are the key properties of 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one?
1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one has a molecular weight of 513.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-bromo-2-(2-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 68877683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).