N-Me-aminopyrimidinone 9   Click here for help

GtoPdb Ligand ID: 5733

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 86.21
Molecular weight 303.14
XLogP 4.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(c1ccc(cc1)CSc1nc(N)cc(=O)n1C)(C)C
Isomeric SMILES CC(c1ccc(cc1)CSc1nc(N)cc(=O)n1C)(C)C
InChI InChI=1S/C16H21N3OS/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(20)19(15)4/h5-9H,10,17H2,1-4H3
InChI Key AJMIFZLEDTUBTN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-amino-2-{[(4-tert-butylphenyl)methyl]sulfanyl}-3-methyl-3,4-dihydropyrimidin-4-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1938867
GtoPdb PubChem SID 178102359
PubChem CID 56951318
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