6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C21H24BrN3O3 — CID 42875646

IUPAC6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(CN2CCC3(CC2)NC(=O)c2cc(Br)ccc2N3)c(OC)c1
InChIInChI=1S/C21H24BrN3O3/c1-27-16-5-3-14(19(12-16)28-2)13-25-9-7-21(8-10-25)23-18-6-4-15(22)11-17(18)20(26)24-21/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyDDFQTXIIRGYSQD-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.61
Rot. Bonds4

About 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 42875646) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID42875646
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1ccc(CN2CCC3(CC2)NC(=O)c2cc(Br)ccc2N3)c(OC)c1
InChIInChI=1S/C21H24BrN3O3/c1-27-16-5-3-14(19(12-16)28-2)13-25-9-7-21(8-10-25)23-18-6-4-15(22)11-17(18)20(26)24-21/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,24,26)
InChIKeyDDFQTXIIRGYSQD-UHFFFAOYSA-N
XLogP3.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(2,4-dimethoxyphenyl)methyl]-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875635
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
N-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-amine
CID 7346256
1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
CID 171670041
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
6-bromo-1'-(3,5-dimethoxynaphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 59144648
(4S)-8-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97186659
1'-[(2,3-difluorophenyl)methyl]-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077929
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135933162
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
7-chloro-1'-[(4-hydroxy-3-methoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875609

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 42875646) is 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is COc1ccc(CN2CCC3(CC2)NC(=O)c2cc(Br)ccc2N3)c(OC)c1.
What is the InChIKey of 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is DDFQTXIIRGYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-27-16-5-3-14(19(12-16)28-2)13-25-9-7-21(8-10-25)23-18-6-4-15(22)11-17(18)20(26)24-21/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,24,26).
What are the key properties of 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 446.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 42875646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).