Free Chemical Databases
-
[Synonyms]
NCIOpen2_002439
NSC59981
6630-69-9
[Structure]
[ Properties Computed from Structure]
Molecular Weight 283.734 [g/mol] Molecular Formula C11H10ClN3O2S XLogP 2.7 H-Bond Donor 3 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 6 Exact Mass 283.018225 MonoIsotopic Mass 283.018225 Topological Polar Surface Area 73.7 Heavy Atom Count 18 Formal Charge 0 Complexity 403 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: 5-[(4-chlorophenyl)amino]-6-hydroxy-2-methylsulfanyl-3H-pyrimidin-4-one
Canonical SMILES: CSC1=NC(=C(C(=O)N1)NC2=CC=C(C=C2)Cl)O
InChI: InChI=1/C11H10ClN3O2S/c1-18-11-14-9(16)8(10(17)15-11)13-7-4-2-6(12)3-5-
7/h2-5,13H,1H3,(H2,14,15,16,17)/f/h14,17H
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