2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H18N4OS — CID 135861293

About 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861293) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861293
• Molecular Formula: C18H18N4OS
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.12
• IUPAC Name: 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CSc1nc2c(c(=O)[nH]1)CN(Cc1ccnc3ccccc13)CC2
• InChI: InChI=1S/C18H18N4OS/c1-24-18-20-16-7-9-22(11-14(16)17(23)21-18)10-12-6-8-19-15-5-3-2-4-13(12)15/h2-6,8H,7,9-11H2,1H3,(H,20,21,23)
• InChIKey: HRLLMHUEHNJIFT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861293) is 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1ccnc3ccccc13)CC2.

What is the InChIKey of 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is HRLLMHUEHNJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-24-18-20-16-7-9-22(11-14(16)17(23)21-18)10-12-6-8-19-15-5-3-2-4-13(12)15/h2-6,8H,7,9-11H2,1H3,(H,20,21,23).

What are the key properties of 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 338.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).