2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

C29H28FN3O4S — CID 138697502

About 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one

2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (PubChem CID 138697502) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
• PubChem CID: 138697502
• Molecular Formula: C29H28FN3O4S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C29H28FN3O4S/c1-2-3-11-26-32-28(34)27(29(35)33(26)25-10-6-8-20-7-4-5-9-24(20)25)38(36,37)23-14-12-19(13-15-23)21-16-22(30)18-31-17-21/h4-5,7,9,12-18,25,34H,2-3,6,8,10-11H2,1H3/t25-/m0/s1
• InChIKey: LJWNDNQKPRWICR-VWLOTQADSA-N
• XLogP: 5.25
• TPSA: 102.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?

The IUPAC name of 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one (CID 138697502) is 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one.

What is the SMILES notation for 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?

The canonical SMILES for 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1[C@H]1CCCc2ccccc21.

What is the InChIKey of 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?

The InChIKey is LJWNDNQKPRWICR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-2-3-11-26-32-28(34)27(29(35)33(26)25-10-6-8-20-7-4-5-9-24(20)25)38(36,37)23-14-12-19(13-15-23)21-16-22(30)18-31-17-21/h4-5,7,9,12-18,25,34H,2-3,6,8,10-11H2,1H3/t25-/m0/s1.

What are the key properties of 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one?

2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one has a molecular weight of 533.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one is sourced from PubChem (CID 138697502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).