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

C21H20BrClN2O2 — CID 73371632

IUPAC6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CC(Br)CCC2N(Cc2ccccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C21H20BrClN2O2/c22-15-10-11-19-17(12-15)20(26)25(16-7-2-1-3-8-16)21(27)24(19)13-14-6-4-5-9-18(14)23/h1-9,15,17,19H,10-13H2
InChIKeyFQGHVLJVLXVWHA-UHFFFAOYSA-N
MW447.76 g/mol
LogP5.24
Rot. Bonds3

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

6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 73371632) has the molecular formula C21H20BrClN2O2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID73371632
Molecular FormulaC21H20BrClN2O2
Molecular Weight447.76 g/mol
Exact Mass446.04
IUPAC Name6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CC(Br)CCC2N(Cc2ccccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C21H20BrClN2O2/c22-15-10-11-19-17(12-15)20(26)25(16-7-2-1-3-8-16)21(27)24(19)13-14-6-4-5-9-18(14)23/h1-9,15,17,19H,10-13H2
InChIKeyFQGHVLJVLXVWHA-UHFFFAOYSA-N
XLogP5.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[(4-methylphenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73371635
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
CID 75545038
1-(naphthalen-1-ylmethyl)-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73370442
6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374194
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
1-[(2-chlorophenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 64874852
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
2-[3-[(2-chlorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(2-methoxyphenyl)acetamide
CID 2936486
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-[(2-chlorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione
CID 64873550

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 73371632) is 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is O=C1C2CC(Br)CCC2N(Cc2ccccc2Cl)C(=O)N1c1ccccc1.
What is the InChIKey of 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is FQGHVLJVLXVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2/c22-15-10-11-19-17(12-15)20(26)25(16-7-2-1-3-8-16)21(27)24(19)13-14-6-4-5-9-18(14)23/h1-9,15,17,19H,10-13H2.
What are the key properties of 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 447.76 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2-chlorophenyl)methyl]-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 73371632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).