AX4

6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine

Created: 2007-12-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count29
Aromatic Bond Count12
2D diagram of AX4

Chemical Component Summary

Name6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)6-(4-methylphenyl)sulfanylpyrimidine-2,4-diamine
FormulaC11 H12 N4 S
Molecular Weight232.305
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04S(c1nc(nc(N)c1)N)c2ccc(cc2)C
SMILESCACTVS3.341Cc1ccc(Sc2cc(N)nc(N)n2)cc1
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1)Sc2cc(nc(n2)N)N
Canonical SMILESCACTVS3.341 Cc1ccc(Sc2cc(N)nc(N)n2)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc(cc1)Sc2cc(nc(n2)N)N
InChIInChI1.03 InChI=1S/C11H12N4S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H4,12,13,14,15)
InChIKeyInChI1.03 HJJXDVNITYURLZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11096469
ChEMBL CHEMBL578789