4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid

C31H41ClN2O4 — CID 121465719

About 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid (PubChem CID 121465719) has the molecular formula C31H41ClN2O4 and a molecular weight of 541.13 g/mol. Its IUPAC name is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid
• PubChem CID: 121465719
• Molecular Formula: C31H41ClN2O4
• Molecular Weight: 541.13 g/mol
• Exact Mass: 540.28
• IUPAC Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid
• SMILES: CC(C)(C)CCc1ccc([C@]2(C)NC(=O)N(c3ccc(C(=O)O)cc3)C=C2CCCOC(C)(C)C)cc1Cl
• InChI: InChI=1S/C31H41ClN2O4/c1-29(2,3)17-16-21-10-13-23(19-26(21)32)31(7)24(9-8-18-38-30(4,5)6)20-34(28(37)33-31)25-14-11-22(12-15-25)27(35)36/h10-15,19-20H,8-9,16-18H2,1-7H3,(H,33,37)(H,35,36)/t31-/m0/s1
• InChIKey: DBWJMXDCHXIGGI-HKBQPEDESA-N
• XLogP: 7.94
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.13
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid (CID 121465719) is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid.

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

The canonical SMILES for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid is CC(C)(C)CCc1ccc([C@]2(C)NC(=O)N(c3ccc(C(=O)O)cc3)C=C2CCCOC(C)(C)C)cc1Cl.

What is the InChIKey of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid?

The InChIKey is DBWJMXDCHXIGGI-HKBQPEDESA-N. The full InChI is InChI=1S/C31H41ClN2O4/c1-29(2,3)17-16-21-10-13-23(19-26(21)32)31(7)24(9-8-18-38-30(4,5)6)20-34(28(37)33-31)25-14-11-22(12-15-25)27(35)36/h10-15,19-20H,8-9,16-18H2,1-7H3,(H,33,37)(H,35,36)/t31-/m0/s1.

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

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid has a molecular weight of 541.13 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxo-1H-pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 121465719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).