6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H22FN3O3S — CID 135575578

About 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135575578) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135575578
• Molecular Formula: C18H22FN3O3S
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.14
• IUPAC Name: 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCCCS(=O)(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1
• InChI: InChI=1S/C18H22FN3O3S/c1-2-3-9-26(24,25)22-8-7-16-15(12-22)18(23)21-17(20-16)11-13-5-4-6-14(19)10-13/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: HFJHUWHQKPITMO-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135575578) is 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCS(=O)(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1.

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

The InChIKey is HFJHUWHQKPITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-2-3-9-26(24,25)22-8-7-16-15(12-22)18(23)21-17(20-16)11-13-5-4-6-14(19)10-13/h4-6,10H,2-3,7-9,11-12H2,1H3,(H,20,21,23).

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

6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135575578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).