1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

C19H18N4O5 — CID 78450804

IUPAC1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCc1ccc(N2C(=O)NCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C19H18N4O5/c1-11-3-6-15(9-12(11)2)22-18(25)16(10-20-19(22)26)17(24)21-13-4-7-14(8-5-13)23(27)28/h3-9,16H,10H2,1-2H3,(H,20,26)(H,21,24)
InChIKeySUSNRVKWGUSJSO-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.52
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 78450804) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
PubChem CID78450804
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCc1ccc(N2C(=O)NCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1C
InChIInChI=1S/C19H18N4O5/c1-11-3-6-15(9-12(11)2)22-18(25)16(10-20-19(22)26)17(24)21-13-4-7-14(8-5-13)23(27)28/h3-9,16H,10H2,1-2H3,(H,20,26)(H,21,24)
InChIKeySUSNRVKWGUSJSO-UHFFFAOYSA-N
XLogP2.52
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450797
N-(4-fluoro-3-nitrophenyl)-1-(4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450781
1-(3-chloro-4-fluorophenyl)-N-(3-fluoro-4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450947
N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288
3-methyl-1-(4-methylphenyl)-N-(4-nitrophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 73452077
1-(3-chloro-4-fluorophenyl)-2,6-dioxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 78450917
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
N-(3-acetylphenyl)-1-(4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78444214
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 73329476
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
(5R)-5-methyl-N-(4-nitrophenyl)pyrrolidine-3-carboxamide
CID 143474550

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 78450804) is 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is Cc1ccc(N2C(=O)NCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is SUSNRVKWGUSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-11-3-6-15(9-12(11)2)22-18(25)16(10-20-19(22)26)17(24)21-13-4-7-14(8-5-13)23(27)28/h3-9,16H,10H2,1-2H3,(H,20,26)(H,21,24).
What are the key properties of 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 78450804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).