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

C30H36N4O5 — CID 69416339

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

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 69416339) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 69416339
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: CCCCCC1(C(Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21
• InChI: InChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)
• InChIKey: AAKCZJIYTMOXJF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 69416339) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-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-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is CCCCCC1(C(Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21.

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

The InChIKey is AAKCZJIYTMOXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37).

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

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 532.64 g/mol, XLogP of 4.55, 11 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-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 69416339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).