N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide

C25H22N4O4 — CID 126219790

IUPACN-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O
InChIInChI=1S/C25H22N4O4/c1-15-9-7-8-12-21(15)28-24(32)20(23(31)26-25(28)33)14-19-13-16(2)29(17(19)3)27-22(30)18-10-5-4-6-11-18/h4-14H,1-3H3,(H,27,30)(H,26,31,33)/b20-14+
InChIKeyUWOMHLYGYDYINF-XSFVSMFZSA-N
MW442.48 g/mol
LogP3.46
Rot. Bonds4

About N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide

N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide (PubChem CID 126219790) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide
PubChem CID126219790
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O
InChIInChI=1S/C25H22N4O4/c1-15-9-7-8-12-21(15)28-24(32)20(23(31)26-25(28)33)14-19-13-16(2)29(17(19)3)27-22(30)18-10-5-4-6-11-18/h4-14H,1-3H3,(H,27,30)(H,26,31,33)/b20-14+
InChIKeyUWOMHLYGYDYINF-XSFVSMFZSA-N
XLogP3.46
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126217960
3-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoic acid
CID 6216393
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673
N-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215431
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126227700
4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21233818
(5E)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126141505
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2288321
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The IUPAC name of N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide (CID 126219790) is N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O.
What is the InChIKey of N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The InChIKey is UWOMHLYGYDYINF-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-9-7-8-12-21(15)28-24(32)20(23(31)26-25(28)33)14-19-13-16(2)29(17(19)3)27-22(30)18-10-5-4-6-11-18/h4-14H,1-3H3,(H,27,30)(H,26,31,33)/b20-14+.
What are the key properties of N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide?
N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide has a molecular weight of 442.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide is sourced from PubChem (CID 126219790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).