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

C31H27F3N4O5 — CID 69415519

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

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 69415519) has the molecular formula C31H27F3N4O5 and a molecular weight of 592.57 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 69415519
• Molecular Formula: C31H27F3N4O5
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: COc1cccc(C2(C(Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)ccc(F)c3F)c3ccccc32)c1
• InChI: InChI=1S/C31H27F3N4O5/c1-17-13-18(2)37-30(36-17)43-28(29(40)41)31(19-7-6-8-20(14-19)42-3)22-9-4-5-10-25(22)38(26(39)15-35-31)16-21-23(32)11-12-24(33)27(21)34/h4-14,28,35H,15-16H2,1-3H3,(H,40,41)
• InChIKey: WCGNZJWJBLKXCL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 69415519) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

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

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is COc1cccc(C2(C(Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)ccc(F)c3F)c3ccccc32)c1.

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

The InChIKey is WCGNZJWJBLKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O5/c1-17-13-18(2)37-30(36-17)43-28(29(40)41)31(19-7-6-8-20(14-19)42-3)22-9-4-5-10-25(22)38(26(39)15-35-31)16-21-23(32)11-12-24(33)27(21)34/h4-14,28,35H,15-16H2,1-3H3,(H,40,41).

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

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 592.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[5-(3-methoxyphenyl)-2-oxo-1-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 69415519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).