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

C13H12BrN3O4 — CID 70595510

IUPACN-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Br)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12BrN3O4/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)
InChIKeyNFBSSAKYCVOMJZ-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.05
Rot. Bonds2

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

N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 70595510) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID70595510
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC NameN-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Br)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C13H12BrN3O4/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)
InChIKeyNFBSSAKYCVOMJZ-UHFFFAOYSA-N
XLogP1.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Bromophenyl)carbamoyl)piperidine
CID 694497
1-(3-Bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2274691
Bromamid
CID 68839
5-Ethyl-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 95445
6-(4-Bromo-phenylamino)-1H-pyrimidine-2,4-dione
CID 309876
1-(4-Bromophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 6468112
1-(4-Bromophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783216
N-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 772966
1-[3-(4-Bromoanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 660887
N-(4-bromophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide hydrochloride
CID 2900213
N-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)propanamide Hydrochloride
CID 2902775
N-(4-bromophenyl)-N'-(1-propyl-4-piperidinyl)urea
CID 6467005

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 70595510) is N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(Br)cc2)C(=O)N(C)C1=O.
What is the InChIKey of N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is NFBSSAKYCVOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/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-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 70595510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).