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

C19H18N4O6 — CID 78450797

IUPAC1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cccc(N2C(=O)NCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C19H18N4O6/c1-11-6-7-12(8-16(11)23(27)28)21-17(24)15-10-20-19(26)22(18(15)25)13-4-3-5-14(9-13)29-2/h3-9,15H,10H2,1-2H3,(H,20,26)(H,21,24)
InChIKeyYMPQIBQWBHYWOF-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.22
Rot. Bonds5

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

1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 78450797) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
PubChem CID78450797
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cccc(N2C(=O)NCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C19H18N4O6/c1-11-6-7-12(8-16(11)23(27)28)21-17(24)15-10-20-19(26)22(18(15)25)13-4-3-5-14(9-13)29-2/h3-9,15H,10H2,1-2H3,(H,20,26)(H,21,24)
InChIKeyYMPQIBQWBHYWOF-UHFFFAOYSA-N
XLogP2.22
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288
1-(3,4-dimethylphenyl)-N-(4-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450804
N-(2-methoxy-5-methylphenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450873
N-(4-fluoro-3-nitrophenyl)-1-(4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450781
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450908
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]azanium
CID 2114294
1-(3-chloro-4-fluorophenyl)-N-(3-fluoro-4-methylphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450947
N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 74570841
1-(3-bromophenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586995
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 78450797) is 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is COc1cccc(N2C(=O)NCC(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is YMPQIBQWBHYWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-11-6-7-12(8-16(11)23(27)28)21-17(24)15-10-20-19(26)22(18(15)25)13-4-3-5-14(9-13)29-2/h3-9,15H,10H2,1-2H3,(H,20,26)(H,21,24).
What are the key properties of 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 78450797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).