6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H21N5OS — CID 135943538

About 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943538) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943538
• Molecular Formula: C15H21N5OS
• Molecular Weight: 319.43 g/mol
• Exact Mass: 319.15
• IUPAC Name: 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCn1cc(CN2CCc3nc(SC)[nH]c(=O)c3C2)c(C)n1
• InChI: InChI=1S/C15H21N5OS/c1-4-20-8-11(10(2)18-20)7-19-6-5-13-12(9-19)14(21)17-15(16-13)22-3/h8H,4-7,9H2,1-3H3,(H,16,17,21)
• InChIKey: RIPBWZCKVCBXHD-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.43
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943538) is 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1cc(CN2CCc3nc(SC)[nH]c(=O)c3C2)c(C)n1.

What is the InChIKey of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is RIPBWZCKVCBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-4-20-8-11(10(2)18-20)7-19-6-5-13-12(9-19)14(21)17-15(16-13)22-3/h8H,4-7,9H2,1-3H3,(H,16,17,21).

What are the key properties of 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 319.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).