2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one

C23H26N2O4S — CID 138697564

IUPAC2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C)cc2)c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-4-5-11-20-24-22(26)21(30(28,29)19-14-12-16(2)13-15-19)23(27)25(20)17(3)18-9-7-6-8-10-18/h6-10,12-15,17,26H,4-5,11H2,1-3H3/t17-/m1/s1
InChIKeySTYTYUXDZWDRER-QGZVFWFLSA-N
MW426.54 g/mol
LogP4.04
Rot. Bonds7

About 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one

2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697564) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one
PubChem CID138697564
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(C)cc2)c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-4-5-11-20-24-22(26)21(30(28,29)19-14-12-16(2)13-15-19)23(27)25(20)17(3)18-9-7-6-8-10-18/h6-10,12-15,17,26H,4-5,11H2,1-3H3/t17-/m1/s1
InChIKeySTYTYUXDZWDRER-QGZVFWFLSA-N
XLogP4.04
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one (CID 138697564) is 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(C)cc2)c(=O)n1[C@H](C)c1ccccc1.
What is the InChIKey of 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one?
The InChIKey is STYTYUXDZWDRER-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-5-11-20-24-22(26)21(30(28,29)19-14-12-16(2)13-15-19)23(27)25(20)17(3)18-9-7-6-8-10-18/h6-10,12-15,17,26H,4-5,11H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one?
2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one has a molecular weight of 426.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-hydroxy-5-(4-methylphenyl)sulfonyl-3-[(1R)-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).