Free Chemical Databases
-
[Synonyms]
NSC371460
[Structure]
[ Properties Computed from Structure]
Molecular Weight 321.30854 [g/mol] Molecular Formula C13H11N3O5S XLogP 0.3 H-Bond Donor 1 H-Bond Acceptor 8 Rotatable Bond Count 6 Tautomer Count 4 Exact Mass 321.041941 MonoIsotopic Mass 321.041941 Topological Polar Surface Area 122 Heavy Atom Count 22 Formal Charge 0 Complexity 435 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
[ Descriptors Computed from Structure]
IUPAC Name: dimethyl 2-amino-5-(thiophene-2-carbonyl)pyrimidine-4,6-dicarboxylate
Canonical SMILES: COC(=O)C1=C(C(=NC(=N1)N)C(=O)OC)C(=O)C2=CC=CS2
InChI: InChI=1/C13H11N3O5S/c1-20-11(18)8-7(10(17)6-4-3-5-22-6)9(12(19)21-2)16-
13(14)15-8/h3-5H,1-2H3,(H2,14,15,16)/f/h14H2
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