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

C20H21N3O3S — CID 135861750

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

6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861750) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861750
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3cc(C)cc(C)c3c1=O)CC2
• InChI: InChI=1S/C20H21N3O3S/c1-11-6-12(2)17-16(7-11)26-10-13(18(17)24)8-23-5-4-15-14(9-23)19(25)22-20(21-15)27-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22,25)
• InChIKey: BVEHHQPIQJYLTF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861750) is 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1coc3cc(C)cc(C)c3c1=O)CC2.

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

The InChIKey is BVEHHQPIQJYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-6-12(2)17-16(7-11)26-10-13(18(17)24)8-23-5-4-15-14(9-23)19(25)22-20(21-15)27-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22,25).

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

6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 383.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5,7-dimethyl-4-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).