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5-sec-Butylbarbituric Acid

CAT: 0572-TRC-B690910-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B690910-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14077-79-3
Synonyms
5-(1-Methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-sec-Butyl-2,4,6(1H,3H,5H)-pyrimidinetrione; NSC 21064; NSC 27275;
Hazard Statement
No Data Available
Smiles
CCC(C)C1C(=O)NC(=O)NC1=O
Molecular Formula
C8H12N2O3
Molecular Weight
184.19
Shipping Conditions
Room Temperature

Chemical Information

5-(Butan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
CAS Number14077-79-3
PubChem CID228281
IUPAC Name5-butan-2-yl-1,3-diazinane-2,4,6-trione
Molecular FormulaC8H12N2O3
Molecular Weight184.19
XLogP0.5
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity242
SMILES
CCC(C)C1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C8H12N2O3/c1-3-4(2)5-6(11)9-8(13)10-7(5)12/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
JIHUPMYFIGUZLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Butan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
CAS: 14077-79-3
CID: 228281
Formula: C8H12N2O3
MW: 184.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.19
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass184.08479225
Monoisotopic Mass184.08479225
Topological Polar Surface Area75.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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