2,4(1H,3H)-Pyrimidinedione,6-amino-3-methyl-1-(2-methyl-2-propen-1-yl)-(CAS No. 550-28-7)

Details:

【Name】
2,4(1H,3H)-Pyrimidinedione,6-amino-3-methyl-1-(2-methyl-2-propen-1-yl)-
【Iupac name】
6-amino-3-methyl-1-(2-methylprop-2-enyl)pyrimidine-2,4-dione
【CAS Registry number】
550-28-7
【Synonyms】
2,4(1H,3H)-Pyrimidinedione,6-amino-3-methyl-1-(2-methyl-2-propenyl)- (9CI)
Uracil, 6-amino-3-methyl-1-(2-methylallyl)-(6CI,7CI,8CI)
1-Methallyl-3-methyl-6-aminotetrahydropyrimidinedione
6-Amino-1-methallyl-3-methylpyrimidine-2,4-dione
6-Amino-3-methyl-1-(2-methylallyl)-2,4(1H,3H)-pyrimidinedione
6-Amino-3-methyl-1-(2-methylallyl)uracil
Aminoisometradin
Aminoisometradine
Amisometradin
Amisometradine
NSC 70479
Rolicton
【EINECS(EC#)】
208-980-3
【Molecular Formula】
C9H13 N3 O2 (Products with the same molecular formula)
【Molecular Weight】
195.25
【Inchi】
InChI=1/C9H13N3O2/c1-6(2)5-12-7(10)4-8(13)11(3)9(12)14/h4H,1,5,10H2,2-3H3
【Canonical SMILES】
CC(=C)CN1C(=CC(=O)N(C1=O)C)N
【MOL File】
550-28-7.mol
Chemical and Physical Properties
【Density】
1.176g/cm3
【Boiling Point】
292.1°C at 760 mmHg
【Refractive Index】
1.537
【Flash Point】
130.5°C
【Computed Properties】
Molecular Weight:195.21842 [g/mol]
Molecular Formula:C9H13N3O2
XLogP3-AA:0.2
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:195.100777
MonoIsotopic Mass:195.100777
Topological Polar Surface Area:66.6
Heavy Atom Count:14
Formal Charge:0
Complexity:333
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:5