N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

C13H12ClN3O4 — CID 70595482

IUPACN-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12ClN3O4/c1-16-11(19)9(12(20)17(2)13(16)21)10(18)15-8-5-3-7(14)4-6-8/h3-6,9H,1-2H3,(H,15,18)
InChIKeyPQISXLGQSJPIII-UHFFFAOYSA-N
MW309.71 g/mol
LogP0.95
Rot. Bonds2

About N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 70595482) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID70595482
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC NameN-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12ClN3O4/c1-16-11(19)9(12(20)17(2)13(16)21)10(18)15-8-5-3-7(14)4-6-8/h3-6,9H,1-2H3,(H,15,18)
InChIKeyPQISXLGQSJPIII-UHFFFAOYSA-N
XLogP0.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Chloro-phenyl)-pyrimidine-2,4,6-trione
CID 2179730
1-(3,4-Dichlorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783423
3-(4-chlorophenyl)-6-methyl-2,4(1H,3H)-pyrimidinedione
CID 3454747
5-Ethyl-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 95445
(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
CID 139267758
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761
6-(4-Chloro-phenylamino)-1H-pyrimidine-2,4-dione
CID 308646
6-(4-Chloroanilino)-1,3-dimethylpyrimidine-2,4-dione
CID 777117
1-allyl-N-(4-chlorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1486110
5-acetyl-1-(4-chlorophenyl)-2,4(1H,3H)-pyrimidinedione
CID 3619026
4-amino-N-(3-chlorophenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 4792068
N-(4-Chlorophenyl)-4-methyl-1-piperazinepropanamide
CID 574916

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 70595482) is N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O.
What is the InChIKey of N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is PQISXLGQSJPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-16-11(19)9(12(20)17(2)13(16)21)10(18)15-8-5-3-7(14)4-6-8/h3-6,9H,1-2H3,(H,15,18).
What are the key properties of N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 70595482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).