5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C18H16BrN3O4 — CID 21231607

IUPAC5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C(Nc2ccc(Br)cc2)C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H16BrN3O4/c1-26-13-8-2-10(3-9-13)15(20-12-6-4-11(19)5-7-12)14-16(23)21-18(25)22-17(14)24/h2-9,14-15,20H,1H3,(H2,21,22,23,24,25)
InChIKeyDWMSLSUAOSIBQH-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.59
Rot. Bonds5

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

5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 21231607) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID21231607
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(C(Nc2ccc(Br)cc2)C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C18H16BrN3O4/c1-26-13-8-2-10(3-9-13)15(20-12-6-4-11(19)5-7-12)14-16(23)21-18(25)22-17(14)24/h2-9,14-15,20H,1H3,(H2,21,22,23,24,25)
InChIKeyDWMSLSUAOSIBQH-UHFFFAOYSA-N
XLogP2.59
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione 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

5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione
CID 21231606
1-(4-bromophenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 65385796
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
5-bromo-2-(4-methoxyanilino)cyclohepta-2,4,6-trien-1-one
CID 101076914
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
CID 100993365
(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one
CID 134839260
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
5-[(E)-3-(4-methoxyphenyl)-1-sulfanylprop-2-enyl]-1,3-diazinane-2,4,6-trione
CID 162393563

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 21231607) is 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(C(Nc2ccc(Br)cc2)C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is DWMSLSUAOSIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-26-13-8-2-10(3-9-13)15(20-12-6-4-11(19)5-7-12)14-16(23)21-18(25)22-17(14)24/h2-9,14-15,20H,1H3,(H2,21,22,23,24,25).
What are the key properties of 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 418.25 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromoanilino)-(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21231607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).