2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile

C23H23FN4O4S — CID 157303082

IUPAC2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile
SMILESCCCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(C)cc(F)cc2C#N)n1
InChIInChI=1S/C23H23FN4O4S/c1-4-5-8-33(30,31)14-19-11-20(16-6-7-21(29)28(3)13-16)27-23(26-19)32-22-15(2)9-18(24)10-17(22)12-25/h6-7,9-11,13H,4-5,8,14H2,1-3H3
InChIKeyBCDAHSDFJAYPDY-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile

2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile (PubChem CID 157303082) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile
PubChem CID157303082
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile
SMILESCCCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(C)cc(F)cc2C#N)n1
InChIInChI=1S/C23H23FN4O4S/c1-4-5-8-33(30,31)14-19-11-20(16-6-7-21(29)28(3)13-16)27-23(26-19)32-22-15(2)9-18(24)10-17(22)12-25/h6-7,9-11,13H,4-5,8,14H2,1-3H3
InChIKeyBCDAHSDFJAYPDY-UHFFFAOYSA-N
XLogP3.67
TPSA114.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile?
The IUPAC name of 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile (CID 157303082) is 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile?
The canonical SMILES for 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile is CCCCS(=O)(=O)Cc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(C)cc(F)cc2C#N)n1.
What is the InChIKey of 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile?
The InChIKey is BCDAHSDFJAYPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-4-5-8-33(30,31)14-19-11-20(16-6-7-21(29)28(3)13-16)27-23(26-19)32-22-15(2)9-18(24)10-17(22)12-25/h6-7,9-11,13H,4-5,8,14H2,1-3H3.
What are the key properties of 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile?
2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile has a molecular weight of 470.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 157303082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).