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

C18H17ClFN3O4S — CID 135861961

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861961) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861961
• Molecular Formula: C18H17ClFN3O4S
• Molecular Weight: 425.87 g/mol
• Exact Mass: 425.06
• IUPAC Name: 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2
• InChI: InChI=1S/C18H17ClFN3O4S/c1-28(25,26)18-21-14-4-5-23(8-13(14)17(24)22-18)7-10-9-27-15-3-2-11(20)6-12(15)16(10)19/h2-3,6H,4-5,7-9H2,1H3,(H,21,22,24)
• InChIKey: QUOXTGHMLGJHJN-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.87
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861961) is 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(CC1=C(Cl)c3cc(F)ccc3OC1)CC2.

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

The InChIKey is QUOXTGHMLGJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c1-28(25,26)18-21-14-4-5-23(8-13(14)17(24)22-18)7-10-9-27-15-3-2-11(20)6-12(15)16(10)19/h2-3,6H,4-5,7-9H2,1H3,(H,21,22,24).

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

6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.87 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).