5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile

C30H29FN4O4S — CID 138698047

About 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile

5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (PubChem CID 138698047) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
• PubChem CID: 138698047
• Molecular Formula: C30H29FN4O4S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.19
• IUPAC Name: 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(CC)c1ccc(F)c(C#N)c1
• InChI: InChI=1S/C30H29FN4O4S/c1-4-6-9-27-34-29(36)28(30(37)35(27)26(5-2)21-12-15-25(31)22(17-21)18-32)40(38,39)23-13-10-20(11-14-23)24-8-7-16-33-19(24)3/h7-8,10-17,26,36H,4-6,9H2,1-3H3
• InChIKey: DBMNUMMWIKDIJX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile (CID 138698047) is 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1C(CC)c1ccc(F)c(C#N)c1.

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

The InChIKey is DBMNUMMWIKDIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-4-6-9-27-34-29(36)28(30(37)35(27)26(5-2)21-12-15-25(31)22(17-21)18-32)40(38,39)23-13-10-20(11-14-23)24-8-7-16-33-19(24)3/h7-8,10-17,26,36H,4-6,9H2,1-3H3.

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

5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile has a molecular weight of 560.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile is sourced from PubChem (CID 138698047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).