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

C21H20FN3O3S — CID 135416735

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

6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135416735) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135416735
• Molecular Formula: C21H20FN3O3S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.12
• IUPAC Name: 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1
• InChI: InChI=1S/C21H20FN3O3S/c1-14-2-4-15(5-3-14)12-20-23-19-10-11-25(13-18(19)21(26)24-20)29(27,28)17-8-6-16(22)7-9-17/h2-9H,10-13H2,1H3,(H,23,24,26)
• InChIKey: QMFCMIPBXNSLTN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135416735) is 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1.

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

The InChIKey is QMFCMIPBXNSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-2-4-15(5-3-14)12-20-23-19-10-11-25(13-18(19)21(26)24-20)29(27,28)17-8-6-16(22)7-9-17/h2-9H,10-13H2,1H3,(H,23,24,26).

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

6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 413.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135416735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).