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1-Methylbarbituric Acid

CAT: 0572-TRC-M294025-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M294025-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2565-47-1
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CN1C(=O)CC(=O)NC1=O
Molecular Formula
C5 H6 N2 O3
Molecular Weight
142.113
InChI
InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
Additionnal Information
IUPAC name: 1-methyl-1,3-diazinane-2,4,6-trione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CAS Number2565-47-1
PubChem CID75722
IUPAC Name1-methyl-1,3-diazinane-2,4,6-trione
Molecular FormulaC5H6N2O3
Molecular Weight142.11
XLogP-0.8
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity211
SMILES
CN1C(=O)CC(=O)NC1=O
InChI
InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
InChIKey
DCGGMHIZEAHUJL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CAS: 2565-47-1
CID: 75722
Formula: C5H6N2O3
MW: 142.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.11
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass142.03784206
Monoisotopic Mass142.03784206
Topological Polar Surface Area66.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity211
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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