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

C17H20ClN3O5S — CID 135918654

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

6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918654) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918654
• Molecular Formula: C17H20ClN3O5S
• Molecular Weight: 413.88 g/mol
• Exact Mass: 413.08
• IUPAC Name: 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1cc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)cc(Cl)c1OC
• InChI: InChI=1S/C17H20ClN3O5S/c1-25-14-7-10(6-12(18)15(14)26-2)8-21-5-4-13-11(9-21)16(22)20-17(19-13)27(3,23)24/h6-7H,4-5,8-9H2,1-3H3,(H,19,20,22)
• InChIKey: GOAFNJXINJMTKQ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.88
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918654) is 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)cc(Cl)c1OC.

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

The InChIKey is GOAFNJXINJMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-25-14-7-10(6-12(18)15(14)26-2)8-21-5-4-13-11(9-21)16(22)20-17(19-13)27(3,23)24/h6-7H,4-5,8-9H2,1-3H3,(H,19,20,22).

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

6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 413.88 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).