6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C22H23BrN2O2 — CID 73371635

IUPAC6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCc1ccc(CN2C(=O)N(c3ccccc3)C(=O)C3CC(Br)CCC32)cc1
InChIInChI=1S/C22H23BrN2O2/c1-15-7-9-16(10-8-15)14-24-20-12-11-17(23)13-19(20)21(26)25(22(24)27)18-5-3-2-4-6-18/h2-10,17,19-20H,11-14H2,1H3
InChIKeyZIHMLEIAPGEJDF-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.90
Rot. Bonds3

About 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 73371635) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID73371635
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCc1ccc(CN2C(=O)N(c3ccccc3)C(=O)C3CC(Br)CCC32)cc1
InChIInChI=1S/C22H23BrN2O2/c1-15-7-9-16(10-8-15)14-24-20-12-11-17(23)13-19(20)21(26)25(22(24)27)18-5-3-2-4-6-18/h2-10,17,19-20H,11-14H2,1H3
InChIKeyZIHMLEIAPGEJDF-UHFFFAOYSA-N
XLogP4.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73371632
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
5-benzyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 144582870
6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374194
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
3-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374212
1-(naphthalen-1-ylmethyl)-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73370442
(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
(5S)-1-benzyl-3-(4-hydroxyphenyl)-5-methylimidazolidine-2,4-dione
CID 156703188
(5R)-1-benzyl-5-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 35674628

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 73371635) is 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is Cc1ccc(CN2C(=O)N(c3ccccc3)C(=O)C3CC(Br)CCC32)cc1.
What is the InChIKey of 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is ZIHMLEIAPGEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-15-7-9-16(10-8-15)14-24-20-12-11-17(23)13-19(20)21(26)25(22(24)27)18-5-3-2-4-6-18/h2-10,17,19-20H,11-14H2,1H3.
What are the key properties of 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 427.34 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 73371635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).