N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide

C19H17N3O4 — CID 134147479

IUPACN-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C
InChIInChI=1S/C19H17N3O4/c1-11-8-9-13(10-12(11)2)20-16(23)15-17(24)21-19(26)22(18(15)25)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyHWDZSUDZPNEAPB-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.14
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide

N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide (PubChem CID 134147479) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide
PubChem CID134147479
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C
InChIInChI=1S/C19H17N3O4/c1-11-8-9-13(10-12(11)2)20-16(23)15-17(24)21-19(26)22(18(15)25)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyHWDZSUDZPNEAPB-UHFFFAOYSA-N
XLogP2.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide (CID 134147479) is N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide is Cc1ccc(NC(=O)C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide?
The InChIKey is HWDZSUDZPNEAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-8-9-13(10-12(11)2)20-16(23)15-17(24)21-19(26)22(18(15)25)14-6-4-3-5-7-14/h3-10,15H,1-2H3,(H,20,23)(H,21,24,26).
What are the key properties of N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide?
N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2,4,6-trioxo-1-phenyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 134147479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).