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1513-70-8 | 4(3H)-PYRIMIDINONE, 6-AMINO-2-(TRIFLUOROMETHYL)-
CAS No: 1513-70-8 Catalog No: AG001N9K MDL No:MFCD11044423
Product Description
Catalog Number:
AG001N9K
Chemical Name:
4(3H)-PYRIMIDINONE, 6-AMINO-2-(TRIFLUOROMETHYL)-
CAS Number:
1513-70-8
Molecular Formula:
C5H4F3N3O
Molecular Weight:
179.1000
MDL Number:
MFCD11044423
IUPAC Name:
4-amino-2-(trifluoromethyl)-1H-pyrimidin-6-one
InChI:
InChI=1S/C5H4F3N3O/c6-5(7,8)4-10-2(9)1-3(12)11-4/h1H,(H3,9,10,11,12)
InChI Key:
RCAWEPKTQGJPBV-UHFFFAOYSA-N
SMILES:
FC(c1nc(N)cc(=O)[nH]1)(F)F
NSC Number:
53127
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.031g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
179.102g/mol
Monoisotopic Mass:
179.031g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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