5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione

C21H16BrN3O3 — CID 21231606

IUPAC5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(Nc2ccc3ccccc3c2)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C21H16BrN3O3/c22-15-8-5-13(6-9-15)18(17-19(26)24-21(28)25-20(17)27)23-16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17-18,23H,(H2,24,25,26,27,28)
InChIKeyXNBZLJQHRSXROM-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.74
Rot. Bonds4

About 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione

5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 21231606) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID21231606
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(Nc2ccc3ccccc3c2)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C21H16BrN3O3/c22-15-8-5-13(6-9-15)18(17-19(26)24-21(28)25-20(17)27)23-16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17-18,23H,(H2,24,25,26,27,28)
InChIKeyXNBZLJQHRSXROM-UHFFFAOYSA-N
XLogP3.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione (CID 21231606) is 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(Nc2ccc3ccccc3c2)c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XNBZLJQHRSXROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-15-8-5-13(6-9-15)18(17-19(26)24-21(28)25-20(17)27)23-16-10-7-12-3-1-2-4-14(12)11-16/h1-11,17-18,23H,(H2,24,25,26,27,28).
What are the key properties of 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione?
5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-(naphthalen-2-ylamino)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21231606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).