6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H17N5O3S — CID 135862601

About 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862601) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862601
• Molecular Formula: C13H17N5O3S
• Molecular Weight: 323.38 g/mol
• Exact Mass: 323.11
• IUPAC Name: 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1[nH]cnc1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1
• InChI: InChI=1S/C13H17N5O3S/c1-8-11(15-7-14-8)6-18-4-3-10-9(5-18)12(19)17-13(16-10)22(2,20)21/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17,19)
• InChIKey: SQDRXJNVRSBDEH-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 111.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.38
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862601) is 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1[nH]cnc1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1.

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

The InChIKey is SQDRXJNVRSBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8-11(15-7-14-8)6-18-4-3-10-9(5-18)12(19)17-13(16-10)22(2,20)21/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17,19).

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

6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 323.38 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).