5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid

C24H23N3O6 — CID 148748647

IUPAC5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
SMILESCC(O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H23N3O6/c1-24(33,23(31)32)13-12-18(28)20-25-14-17(22(30)27-20)21(29)26-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,19,33H,12-13H2,1H3,(H,26,29)(H,31,32)(H,25,27,30)
InChIKeyOEGBSOIKNFSFLP-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.09
Rot. Bonds9

About 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid

5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid (PubChem CID 148748647) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
PubChem CID148748647
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
SMILESCC(O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H23N3O6/c1-24(33,23(31)32)13-12-18(28)20-25-14-17(22(30)27-20)21(29)26-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,19,33H,12-13H2,1H3,(H,26,29)(H,31,32)(H,25,27,30)
InChIKeyOEGBSOIKNFSFLP-UHFFFAOYSA-N
XLogP2.09
TPSA149.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid (CID 148748647) is 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid is CC(O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid?
The InChIKey is OEGBSOIKNFSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-24(33,23(31)32)13-12-18(28)20-25-14-17(22(30)27-20)21(29)26-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,19,33H,12-13H2,1H3,(H,26,29)(H,31,32)(H,25,27,30).
What are the key properties of 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid?
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid has a molecular weight of 449.46 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 148748647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).