2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile

C28H25FN4O4S — CID 139292980

About 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile

2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile (PubChem CID 139292980) has the molecular formula C28H25FN4O4S and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile.

Molecular Properties

• Compound Name: 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
• PubChem CID: 139292980
• Molecular Formula: C28H25FN4O4S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(C#N)cccc1CC
• InChI: InChI=1S/C28H25FN4O4S/c1-3-5-9-24-32-27(34)26(28(35)33(24)25-18(4-2)7-6-8-20(25)15-30)38(36,37)23-12-10-19(11-13-23)21-14-22(29)17-31-16-21/h6-8,10-14,16-17,34H,3-5,9H2,1-2H3
• InChIKey: PGQBRIZLJFHCCP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile?

The IUPAC name of 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile (CID 139292980) is 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile.

What is the SMILES notation for 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile?

The canonical SMILES for 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(C#N)cccc1CC.

What is the InChIKey of 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile?

The InChIKey is PGQBRIZLJFHCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4S/c1-3-5-9-24-32-27(34)26(28(35)33(24)25-18(4-2)7-6-8-20(25)15-30)38(36,37)23-12-10-19(11-13-23)21-14-22(29)17-31-16-21/h6-8,10-14,16-17,34H,3-5,9H2,1-2H3.

What are the key properties of 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile?

2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile has a molecular weight of 532.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile is sourced from PubChem (CID 139292980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).