5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C17H11BrCl2N2O3 — CID 72714820

IUPAC5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Br)(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrCl2N2O3/c18-17(9-10-1-3-11(19)4-2-10)14(23)21-16(25)22(15(17)24)13-7-5-12(20)6-8-13/h1-8H,9H2,(H,21,23,25)
InChIKeyRDQJXYNLOVHANC-UHFFFAOYSA-N
MW442.10 g/mol
LogP3.95
Rot. Bonds3

About 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 72714820) has the molecular formula C17H11BrCl2N2O3 and a molecular weight of 442.10 g/mol. Its IUPAC name is 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID72714820
Molecular FormulaC17H11BrCl2N2O3
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Br)(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrCl2N2O3/c18-17(9-10-1-3-11(19)4-2-10)14(23)21-16(25)22(15(17)24)13-7-5-12(20)6-8-13/h1-8H,9H2,(H,21,23,25)
InChIKeyRDQJXYNLOVHANC-UHFFFAOYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-5-hydroxy-1-phenyl-1,3-diazinane-2,4,6-trione
CID 118199478
8-[(4-chlorophenyl)methyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115946514
1-bromo-1-[(4-chlorophenyl)methyl]naphthalen-2-one
CID 132549977
3-(4-chlorophenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;methane
CID 143728934
7-(3-chloro-4-fluorophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112599086
7-(4-butylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946746
(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1304616
3-(4-chlorophenyl)-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 61295440
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791
(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone
CID 100834366
1-(4-chlorophenyl)-3,3-bis(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-2-one;dihydrochloride
CID 19104986

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 72714820) is 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Br)(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RDQJXYNLOVHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O3/c18-17(9-10-1-3-11(19)4-2-10)14(23)21-16(25)22(15(17)24)13-7-5-12(20)6-8-13/h1-8H,9H2,(H,21,23,25).
What are the key properties of 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 442.10 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 72714820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).