4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C22H26N6OS — CID 136858531

About 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136858531) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• PubChem CID: 136858531
• Molecular Formula: C22H26N6OS
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.19
• IUPAC Name: 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• SMILES: CCCSc1ncc(CN2CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cn1
• InChI: InChI=1S/C22H26N6OS/c1-2-10-30-22-24-12-16(13-25-22)14-28-9-5-6-17(15-28)19-11-20(29)27-21(26-19)18-7-3-4-8-23-18/h3-4,7-8,11-13,17H,2,5-6,9-10,14-15H2,1H3,(H,26,27,29)
• InChIKey: WCGFWQJEJMEXRF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136858531) is 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is CCCSc1ncc(CN2CCCC(c3cc(=O)[nH]c(-c4ccccn4)n3)C2)cn1.

What is the InChIKey of 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The InChIKey is WCGFWQJEJMEXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-2-10-30-22-24-12-16(13-25-22)14-28-9-5-6-17(15-28)19-11-20(29)27-21(26-19)18-7-3-4-8-23-18/h3-4,7-8,11-13,17H,2,5-6,9-10,14-15H2,1H3,(H,26,27,29).

What are the key properties of 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 422.56 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136858531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).