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

C28H25FN4O4S — CID 139292980

IUPAC2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(C#N)cccc1CC
InChIInChI=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
InChIKeyPGQBRIZLJFHCCP-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.75
Rot. Bonds8

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 Name2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
PubChem CID139292980
Molecular FormulaC28H25FN4O4S
Molecular Weight532.60 g/mol
Exact Mass532.16
IUPAC Name2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(C#N)cccc1CC
InChIInChI=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
InChIKeyPGQBRIZLJFHCCP-UHFFFAOYSA-N
XLogP4.75
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).