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

C27H39ClN2O3 — CID 121467302

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

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid (PubChem CID 121467302) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 g/mol. Its IUPAC name is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
• PubChem CID: 121467302
• Molecular Formula: C27H39ClN2O3
• Molecular Weight: 475.07 g/mol
• Exact Mass: 474.26
• IUPAC Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
• SMILES: CC(C)(C)CCc1ccc([C@]2(C)NC(=O)N(CCCC(=O)O)C=C2C2CCCCC2)cc1Cl
• InChI: InChI=1S/C27H39ClN2O3/c1-26(2,3)15-14-20-12-13-21(17-23(20)28)27(4)22(19-9-6-5-7-10-19)18-30(25(33)29-27)16-8-11-24(31)32/h12-13,17-19H,5-11,14-16H2,1-4H3,(H,29,33)(H,31,32)/t27-/m0/s1
• InChIKey: MNEYNWWMMLHBFV-MHZLTWQESA-N
• XLogP: 6.89
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.07
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid (CID 121467302) is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid is CC(C)(C)CCc1ccc([C@]2(C)NC(=O)N(CCCC(=O)O)C=C2C2CCCCC2)cc1Cl.

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

The InChIKey is MNEYNWWMMLHBFV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H39ClN2O3/c1-26(2,3)15-14-20-12-13-21(17-23(20)28)27(4)22(19-9-6-5-7-10-19)18-30(25(33)29-27)16-8-11-24(31)32/h12-13,17-19H,5-11,14-16H2,1-4H3,(H,29,33)(H,31,32)/t27-/m0/s1.

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

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid has a molecular weight of 475.07 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 121467302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).