[(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

C18H20N4O2S — CID 124792542

About [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

[(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (PubChem CID 124792542) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

• Compound Name: [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
• PubChem CID: 124792542
• Molecular Formula: C18H20N4O2S
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.13
• IUPAC Name: [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
• SMILES: Cc1cccc(CO[C@@H]2CSC3(C2)CN(C(=O)c2ccncn2)C3)n1
• InChI: InChI=1S/C18H20N4O2S/c1-13-3-2-4-14(21-13)8-24-15-7-18(25-9-15)10-22(11-18)17(23)16-5-6-19-12-20-16/h2-6,12,15H,7-11H2,1H3/t15-/m0/s1
• InChIKey: CCMVNUGSBWSMMD-HNNXBMFYSA-N
• XLogP: 2.10
• TPSA: 68.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The IUPAC name of [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (CID 124792542) is [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.

What is the SMILES notation for [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The canonical SMILES for [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is Cc1cccc(CO[C@@H]2CSC3(C2)CN(C(=O)c2ccncn2)C3)n1.

What is the InChIKey of [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The InChIKey is CCMVNUGSBWSMMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-13-3-2-4-14(21-13)8-24-15-7-18(25-9-15)10-22(11-18)17(23)16-5-6-19-12-20-16/h2-6,12,15H,7-11H2,1H3/t15-/m0/s1.

What are the key properties of [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

[(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone has a molecular weight of 356.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-[(6-methyl-2-pyridinyl)methoxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 124792542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).