tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate

C33H31N7O6 — CID 18916785

About tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate

tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate (PubChem CID 18916785) has the molecular formula C33H31N7O6 and a molecular weight of 621.65 g/mol. Its IUPAC name is tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
• PubChem CID: 18916785
• Molecular Formula: C33H31N7O6
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.23
• IUPAC Name: tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
• SMILES: CN1CCN=C1c1cccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3C(=O)OC(C)(C)C)n2)c1
• InChI: InChI=1S/C33H31N7O6/c1-33(2,3)46-31(41)25-14-13-22(19-34)17-26(25)45-30-27(40(42)43)28(36-20-21-9-6-5-7-10-21)37-32(38-30)44-24-12-8-11-23(18-24)29-35-15-16-39(29)4/h5-14,17-18H,15-16,20H2,1-4H3,(H,36,37,38)
• InChIKey: XBAIPBQMHBWWRO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 165.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate?

The IUPAC name of tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate (CID 18916785) is tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate.

What is the SMILES notation for tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate?

The canonical SMILES for tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate is CN1CCN=C1c1cccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3C(=O)OC(C)(C)C)n2)c1.

What is the InChIKey of tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate?

The InChIKey is XBAIPBQMHBWWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O6/c1-33(2,3)46-31(41)25-14-13-22(19-34)17-26(25)45-30-27(40(42)43)28(36-20-21-9-6-5-7-10-21)37-32(38-30)44-24-12-8-11-23(18-24)29-35-15-16-39(29)4/h5-14,17-18H,15-16,20H2,1-4H3,(H,36,37,38).

What are the key properties of tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate?

tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate has a molecular weight of 621.65 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate is sourced from PubChem (CID 18916785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).