CAS 76-94-8|5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione|heptobarbital|Heptobarbital|5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione|5-Methyl-5-phenylbarbityric Acid|Methylphenylbarbital|NSC 8054...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₂O₃

Molecular Mass

218.2087

Exact Mass

218.06914219

Charge

InChI

InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)

InChIKey

LSAOZCAKUIANSQ-UHFFFAOYSA-N

Canonic Smiles

O=C1NC(=O)NC(=O)C1(C)c1ccccc1

Isomeric Smiles

O=C1NC(=O)NC(=O)C1(c1ccccc1)C

Calculated Properties

JChem

Acid pKa

8.139456

H Acceptors

H Donor

LogD (pH = 5.5)

0.9607778

LogD (pH = 7.4)

0.88996994

Log P

0.9617615

Molar Refractivity

55.1453

Polarizability

21.345314

Polar Surface Area

75.27

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione

IUPAC Traditional name

heptobarbital

Synonyms

Heptobarbital5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione5-Methyl-5-phenylbarbityric AcidMethylphenylbarbitalNSC 80543MephebarbitalRutonal2,4,6-Trioxo-5-methyl-5-phenylhexahydropyrimidinePhenylmethylbarbituric AcidEudan5-Methyl-5-phenylbarbituric Acid

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

Chemspider ID

PubChem CID

PubChem SID