1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one

C31H39F3N4O — CID 175440579

About 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one

1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one (PubChem CID 175440579) has the molecular formula C31H39F3N4O and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one
• PubChem CID: 175440579
• Molecular Formula: C31H39F3N4O
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one
• SMILES: Cc1cc(C)c(-c2cc(C)c(F)c(C(N)(C(C)C)C(C)n3cc(CCN4CC(F)C4)cnc3=O)c2F)c(C)c1
• InChI: InChI=1S/C31H39F3N4O/c1-17(2)31(35,22(7)38-14-23(13-36-30(38)39)8-9-37-15-24(32)16-37)27-28(33)21(6)12-25(29(27)34)26-19(4)10-18(3)11-20(26)5/h10-14,17,22,24H,8-9,15-16,35H2,1-7H3
• InChIKey: CXZHTPZGQSEUMD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one?

The IUPAC name of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one (CID 175440579) is 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one.

What is the SMILES notation for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one?

The canonical SMILES for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one is Cc1cc(C)c(-c2cc(C)c(F)c(C(N)(C(C)C)C(C)n3cc(CCN4CC(F)C4)cnc3=O)c2F)c(C)c1.

What is the InChIKey of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one?

The InChIKey is CXZHTPZGQSEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O/c1-17(2)31(35,22(7)38-14-23(13-36-30(38)39)8-9-37-15-24(32)16-37)27-28(33)21(6)12-25(29(27)34)26-19(4)10-18(3)11-20(26)5/h10-14,17,22,24H,8-9,15-16,35H2,1-7H3.

What are the key properties of 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one?

1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one has a molecular weight of 540.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoroazetidin-1-yl)ethyl]pyrimidin-2-one is sourced from PubChem (CID 175440579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).