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

C24H35ClN2O3 — CID 121467408

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

4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid (PubChem CID 121467408) has the molecular formula C24H35ClN2O3 and a molecular weight of 435.01 g/mol. Its IUPAC name is 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
• PubChem CID: 121467408
• Molecular Formula: C24H35ClN2O3
• Molecular Weight: 435.01 g/mol
• Exact Mass: 434.23
• IUPAC Name: 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
• SMILES: CC(C)C1=CN(CCCC(=O)O)C(=O)NC1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C24H35ClN2O3/c1-16(2)19-15-27(13-7-8-21(28)29)22(30)26-24(19,6)18-10-9-17(20(25)14-18)11-12-23(3,4)5/h9-10,14-16H,7-8,11-13H2,1-6H3,(H,26,30)(H,28,29)
• InChIKey: DMSQROUKDJOZHD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.01
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid (CID 121467408) is 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid is CC(C)C1=CN(CCCC(=O)O)C(=O)NC1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

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

The InChIKey is DMSQROUKDJOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O3/c1-16(2)19-15-27(13-7-8-21(28)29)22(30)26-24(19,6)18-10-9-17(20(25)14-18)11-12-23(3,4)5/h9-10,14-16H,7-8,11-13H2,1-6H3,(H,26,30)(H,28,29).

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

4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid has a molecular weight of 435.01 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 121467408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).