6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one

C30H33N3O4S — CID 138698079

IUPAC6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
SMILESCC[C@@H](c1ccccc1)n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H33N3O4S/c1-5-26(23-9-7-6-8-10-23)33-27(16-11-20(2)3)32-29(34)28(30(33)35)38(36,37)24-14-12-22(13-15-24)25-17-18-31-19-21(25)4/h6-10,12-15,17-20,26,34H,5,11,16H2,1-4H3/t26-/m0/s1
InChIKeyQPWILGGQVUWWOY-SANMLTNESA-N
MW531.68 g/mol
LogP5.74
Rot. Bonds9

About 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one

6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one (PubChem CID 138698079) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
PubChem CID138698079
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one
SMILESCC[C@@H](c1ccccc1)n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H33N3O4S/c1-5-26(23-9-7-6-8-10-23)33-27(16-11-20(2)3)32-29(34)28(30(33)35)38(36,37)24-14-12-22(13-15-24)25-17-18-31-19-21(25)4/h6-10,12-15,17-20,26,34H,5,11,16H2,1-4H3/t26-/m0/s1
InChIKeyQPWILGGQVUWWOY-SANMLTNESA-N
XLogP5.74
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one (CID 138698079) is 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one is CC[C@@H](c1ccccc1)n1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O.
What is the InChIKey of 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
The InChIKey is QPWILGGQVUWWOY-SANMLTNESA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-5-26(23-9-7-6-8-10-23)33-27(16-11-20(2)3)32-29(34)28(30(33)35)38(36,37)24-14-12-22(13-15-24)25-17-18-31-19-21(25)4/h6-10,12-15,17-20,26,34H,5,11,16H2,1-4H3/t26-/m0/s1.
What are the key properties of 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one?
6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one has a molecular weight of 531.68 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-methylbutyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-3-[(1S)-1-phenylpropyl]pyrimidin-4-one is sourced from PubChem (CID 138698079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).