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

C27H32ClFN2O3 — CID 121465648

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

5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid (PubChem CID 121465648) has the molecular formula C27H32ClFN2O3 and a molecular weight of 487.02 g/mol. Its IUPAC name is 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
• PubChem CID: 121465648
• Molecular Formula: C27H32ClFN2O3
• Molecular Weight: 487.02 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
• SMILES: CC(C)C1=CN(c2ccc(F)c(C(=O)O)c2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C27H32ClFN2O3/c1-16(2)21-15-31(19-9-10-23(29)20(14-19)24(32)33)25(34)30-27(21,6)18-8-7-17(22(28)13-18)11-12-26(3,4)5/h7-10,13-16H,11-12H2,1-6H3,(H,30,34)(H,32,33)/t27-/m0/s1
• InChIKey: MJRPTTLVDYKVRM-MHZLTWQESA-N
• XLogP: 7.14
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.02
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid (CID 121465648) is 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid.

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

The canonical SMILES for 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid is CC(C)C1=CN(c2ccc(F)c(C(=O)O)c2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

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

The InChIKey is MJRPTTLVDYKVRM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32ClFN2O3/c1-16(2)21-15-31(19-9-10-23(29)20(14-19)24(32)33)25(34)30-27(21,6)18-8-7-17(22(28)13-18)11-12-26(3,4)5/h7-10,13-16H,11-12H2,1-6H3,(H,30,34)(H,32,33)/t27-/m0/s1.

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

5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid has a molecular weight of 487.02 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 121465648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).