6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H17ClN4O4S — CID 135946169

About 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946169) has the molecular formula C15H17ClN4O4S and a molecular weight of 384.85 g/mol. Its IUPAC name is 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135946169
• Molecular Formula: C15H17ClN4O4S
• Molecular Weight: 384.85 g/mol
• Exact Mass: 384.07
• IUPAC Name: 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ncc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)cc1Cl
• InChI: InChI=1S/C15H17ClN4O4S/c1-24-14-11(16)5-9(6-17-14)7-20-4-3-12-10(8-20)13(21)19-15(18-12)25(2,22)23/h5-6H,3-4,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: YBXUVZGVYMRMFE-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.85
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946169) is 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ncc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)cc1Cl.

What is the InChIKey of 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is YBXUVZGVYMRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4S/c1-24-14-11(16)5-9(6-17-14)7-20-4-3-12-10(8-20)13(21)19-15(18-12)25(2,22)23/h5-6H,3-4,7-8H2,1-2H3,(H,18,19,21).

What are the key properties of 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 384.85 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).