1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C24H21BrN4O3 — CID 2947242

IUPAC1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O3/c25-18-4-6-20(7-5-18)29-22(31)24(21(30)28-23(29)32,12-8-17-10-15-26-16-11-17)13-9-19-3-1-2-14-27-19/h1-7,10-11,14-16H,8-9,12-13H2,(H,28,30,32)
InChIKeyYFUWEWIQAHRWQA-UHFFFAOYSA-N
MW493.36 g/mol
LogP4.07
Rot. Bonds7

About 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2947242) has the molecular formula C24H21BrN4O3 and a molecular weight of 493.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2947242
Molecular FormulaC24H21BrN4O3
Molecular Weight493.36 g/mol
Exact Mass492.08
IUPAC Name1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O3/c25-18-4-6-20(7-5-18)29-22(31)24(21(30)28-23(29)32,12-8-17-10-15-26-16-11-17)13-9-19-3-1-2-14-27-19/h1-7,10-11,14-16H,8-9,12-13H2,(H,28,30,32)
InChIKeyYFUWEWIQAHRWQA-UHFFFAOYSA-N
XLogP4.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-(4-bromophenyl)-5-[(2,3-dichlorophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1304616
1-[(4-methoxyphenyl)methyl]-5,5-bis(2-pyridin-2-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2983720
1-(3-methylphenyl)-5-[(4-propan-2-ylphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2947114
1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2984459
1-(2-fluorophenyl)-5-(2-pyridin-2-ylethyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2947373
(5S)-1-(3-methylphenyl)-5-[(4-nitrophenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 27047114
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 108902321
5-[(2,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2947200
1-[(4-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108899435
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 842504
2-[2-[(4-bromophenyl)methoxy]ethyl]pyridine
CID 54970606
1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one;chloride;hydrate
CID 45114239

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2947242) is 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(CCc2ccncc2)(CCc2ccccn2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YFUWEWIQAHRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3/c25-18-4-6-20(7-5-18)29-22(31)24(21(30)28-23(29)32,12-8-17-10-15-26-16-11-17)13-9-19-3-1-2-14-27-19/h1-7,10-11,14-16H,8-9,12-13H2,(H,28,30,32).
What are the key properties of 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 493.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(2-pyridin-2-ylethyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2947242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).