4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid

C26H37ClN2O4 — CID 121467422

About 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid

4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid (PubChem CID 121467422) has the molecular formula C26H37ClN2O4 and a molecular weight of 477.05 g/mol. Its IUPAC name is 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
• PubChem CID: 121467422
• Molecular Formula: C26H37ClN2O4
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.24
• IUPAC Name: 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
• SMILES: CC(C)(C)CCc1ccc([C@@]2(C)NC(=O)N(CCCC(=O)O)C=C2C2CCOCC2)cc1Cl
• InChI: InChI=1S/C26H37ClN2O4/c1-25(2,3)12-9-19-7-8-20(16-22(19)27)26(4)21(18-10-14-33-15-11-18)17-29(24(32)28-26)13-5-6-23(30)31/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,28,32)(H,30,31)/t26-/m1/s1
• InChIKey: TYBBQFXBNNJHRQ-AREMUKBSSA-N
• XLogP: 5.73
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid?

The IUPAC name of 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid (CID 121467422) is 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid?

The canonical SMILES for 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid is CC(C)(C)CCc1ccc([C@@]2(C)NC(=O)N(CCCC(=O)O)C=C2C2CCOCC2)cc1Cl.

What is the InChIKey of 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid?

The InChIKey is TYBBQFXBNNJHRQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H37ClN2O4/c1-25(2,3)12-9-19-7-8-20(16-22(19)27)26(4)21(18-10-14-33-15-11-18)17-29(24(32)28-26)13-5-6-23(30)31/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,28,32)(H,30,31)/t26-/m1/s1.

What are the key properties of 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid?

4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid has a molecular weight of 477.05 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 121467422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).