2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

C29H30FN3O4S — CID 138698141

IUPAC2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H](CC)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O4S/c1-4-6-9-26-32-28(34)27(29(35)33(26)25(5-2)21-10-14-22(30)15-11-21)38(36,37)23-16-12-20(13-17-23)24-8-7-18-31-19(24)3/h7-8,10-18,25,34H,4-6,9H2,1-3H3/t25-/m0/s1
InChIKeySKNZYISNIONKOB-VWLOTQADSA-N
MW535.64 g/mol
LogP5.63
Rot. Bonds9

About 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one

2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (PubChem CID 138698141) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
PubChem CID138698141
Molecular FormulaC29H30FN3O4S
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC Name2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H](CC)c1ccc(F)cc1
InChIInChI=1S/C29H30FN3O4S/c1-4-6-9-26-32-28(34)27(29(35)33(26)25(5-2)21-10-14-22(30)15-11-21)38(36,37)23-16-12-20(13-17-23)24-8-7-18-31-19(24)3/h7-8,10-18,25,34H,4-6,9H2,1-3H3/t25-/m0/s1
InChIKeySKNZYISNIONKOB-VWLOTQADSA-N
XLogP5.63
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The IUPAC name of 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one (CID 138698141) is 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cccnc3C)cc2)c(=O)n1[C@@H](CC)c1ccc(F)cc1.
What is the InChIKey of 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
The InChIKey is SKNZYISNIONKOB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c1-4-6-9-26-32-28(34)27(29(35)33(26)25(5-2)21-10-14-22(30)15-11-21)38(36,37)23-16-12-20(13-17-23)24-8-7-18-31-19(24)3/h7-8,10-18,25,34H,4-6,9H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one?
2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one has a molecular weight of 535.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one is sourced from PubChem (CID 138698141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).