2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C25H23F3N4O4 — CID 69416737

About 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 69416737) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 69416737
• Molecular Formula: C25H23F3N4O4
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.17
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: Cc1cc(C)nc(OC(C(=O)O)C2(c3cccc(C(F)(F)F)c3)NCC(=O)N(C)c3ccccc32)n1
• InChI: InChI=1S/C25H23F3N4O4/c1-14-11-15(2)31-23(30-14)36-21(22(34)35)24(16-7-6-8-17(12-16)25(26,27)28)18-9-4-5-10-19(18)32(3)20(33)13-29-24/h4-12,21,29H,13H2,1-3H3,(H,34,35)
• InChIKey: ZVGVGKYKFJTKSP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 69416737) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)nc(OC(C(=O)O)C2(c3cccc(C(F)(F)F)c3)NCC(=O)N(C)c3ccccc32)n1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is ZVGVGKYKFJTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-14-11-15(2)31-23(30-14)36-21(22(34)35)24(16-7-6-8-17(12-16)25(26,27)28)18-9-4-5-10-19(18)32(3)20(33)13-29-24/h4-12,21,29H,13H2,1-3H3,(H,34,35).

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 500.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 69416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).