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

C24H18Cl2N4O4 — CID 126217960

IUPACN-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H18Cl2N4O4/c1-13-10-16(14(2)30(13)28-21(31)15-6-4-3-5-7-15)11-18-22(32)27-24(34)29(23(18)33)20-9-8-17(25)12-19(20)26/h3-12H,1-2H3,(H,28,31)(H,27,32,34)/b18-11+
InChIKeyOLHOUFMRCBSYNM-WOJGMQOQSA-N
MW497.34 g/mol
LogP4.46
Rot. Bonds4

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

N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 126217960) has the molecular formula C24H18Cl2N4O4 and a molecular weight of 497.34 g/mol. Its IUPAC name is N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID126217960
Molecular FormulaC24H18Cl2N4O4
Molecular Weight497.34 g/mol
Exact Mass496.07
IUPAC NameN-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C24H18Cl2N4O4/c1-13-10-16(14(2)30(13)28-21(31)15-6-4-3-5-7-15)11-18-22(32)27-24(34)29(23(18)33)20-9-8-17(25)12-19(20)26/h3-12H,1-2H3,(H,28,31)(H,27,32,34)/b18-11+
InChIKeyOLHOUFMRCBSYNM-WOJGMQOQSA-N
XLogP4.46
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 54.46
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-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzamide
CID 126219790
ethyl 3-[3-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5193286
N-[3-[(Z)-[1-[(2,4-dichlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126219073
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
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3803108
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126226874
(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258136
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1366669
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
4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126339508

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of 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) is N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is OLHOUFMRCBSYNM-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4/c1-13-10-16(14(2)30(13)28-21(31)15-6-4-3-5-7-15)11-18-22(32)27-24(34)29(23(18)33)20-9-8-17(25)12-19(20)26/h3-12H,1-2H3,(H,28,31)(H,27,32,34)/b18-11+.
What are the key properties of N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 497.34 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 126217960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).