2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-

HCID 166340CAS 72846-00-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
Molecular formula: C17H14N2O3
Average molar mass: 294.3 g/mol
Monoisotopic mass: 294.10044231

Names & identifiers

Preferred name: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
IUPAC: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
English name: 1-Phenylmethyl-5-phenyl-barbituric acid
Molecular formula: C17H14N2O3
Molecular weight: 294.3

Names & synonyms

1-Benzyl-5-phenylbarbituric acid72846-00-52,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-EINECS 276-940-2DTXSID10888290RefChem:442825DTXCID201027570276-940-21-benzyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trioneBenzyl-5-phenylbarbituric acid1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trioneMFCD00082750

Show more names

LABOTEST-BB LT00454619Barbituric Acid Impurity 45-Phenyl-1-benzylbarbituric acid1-Benzyl-5-phenyl-1-barbituric acid1-Benzyl-5-phenylbarbituric Acid >SODIUM1-BENZYL-5-PHENYLBARBITURICACID1-Benzyl-5-phenylbarbituric acid, 98+%

5-phenyl-1-benzyl-1,3,5-trihydropyrimidine-2,4,6-trione1-Phenylmethyl-5-phenyl-barbituric acidSCHEMBL669991-benzyl-5-phenylbarbiturate1-benzyl-5-phenyl-hexahydropyrimidine-2,4,6-trioneSCHEMBL16592581SBB057920AKOS015889672

Database identifiers

CAS: 72846-00-5
PubChem CID: 166340
DTXSID: DTXSID10888290
EC Number: 276-940-2
Nikkaji: J318.872H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 66.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 451

Physicochemical properties

Melting point: 163 · 163-165°C
Density: 1.304 · 1.304±0.06 g/cm3(Predicted)
pka: 4.29 · 4.29±0.20(Predicted)
Water Solubility: Soluble in acetone. Slightly soluble in water.
InChI: InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
SMILES: C1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1
LogP: 2.3 at · 2.3 at 20℃
CAS DataBase Reference: 72846 · 72846-00-5(CAS DataBase Reference)
EPA Substance Registry System: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 22 · 22-24/25-45
TSCA: TSCA listed
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.

Danger

H301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27566

1-Benzyl-5-phenylbarbituric acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (84.4%)

Safety data

tsca: TSCA listed
risk_code: 25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 22-24/25-45
Hazard statements: H319-H302
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P