5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C24H27N3O3 — CID 3314336

IUPAC5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-16-13-19(17(2)26(16)15-18-9-5-3-6-10-18)14-21-22(28)25-24(30)27(23(21)29)20-11-7-4-8-12-20/h3,5-6,9-10,13-14,20H,4,7-8,11-12,15H2,1-2H3,(H,25,28,30)
InChIKeyKZRNCDLNGALZGB-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.95
Rot. Bonds4

About 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3314336) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID3314336
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c1-16-13-19(17(2)26(16)15-18-9-5-3-6-10-18)14-21-22(28)25-24(30)27(23(21)29)20-11-7-4-8-12-20/h3,5-6,9-10,13-14,20H,4,7-8,11-12,15H2,1-2H3,(H,25,28,30)
InChIKeyKZRNCDLNGALZGB-UHFFFAOYSA-N
XLogP3.95
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
1-cyclohexyl-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4202872
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
2-chloro-5-[3-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1006411
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
1-cyclohexyl-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3309991
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 5217941
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
1-cyclohexyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4034770
5-[(2-butan-2-yloxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3449151
2-[3-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 1419482

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3314336) is 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KZRNCDLNGALZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-13-19(17(2)26(16)15-18-9-5-3-6-10-18)14-21-22(28)25-24(30)27(23(21)29)20-11-7-4-8-12-20/h3,5-6,9-10,13-14,20H,4,7-8,11-12,15H2,1-2H3,(H,25,28,30).
What are the key properties of 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 405.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3314336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).