3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile

C30H28N8O4 — CID 18916657

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

3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile (PubChem CID 18916657) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
• PubChem CID: 18916657
• Molecular Formula: C30H28N8O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.22
• IUPAC Name: 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
• SMILES: CN1CCN=C1c1cccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3N(C)C)n2)c1
• InChI: InChI=1S/C30H28N8O4/c1-36(2)24-13-12-21(18-31)16-25(24)42-29-26(38(39)40)27(33-19-20-8-5-4-6-9-20)34-30(35-29)41-23-11-7-10-22(17-23)28-32-14-15-37(28)3/h4-13,16-17H,14-15,19H2,1-3H3,(H,33,34,35)
• InChIKey: NOEXIDHFNMJTBH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 142.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile?

The IUPAC name of 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile (CID 18916657) is 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile.

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

The canonical SMILES for 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile is CN1CCN=C1c1cccc(Oc2nc(NCc3ccccc3)c([N+](=O)[O-])c(Oc3cc(C#N)ccc3N(C)C)n2)c1.

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

The InChIKey is NOEXIDHFNMJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O4/c1-36(2)24-13-12-21(18-31)16-25(24)42-29-26(38(39)40)27(33-19-20-8-5-4-6-9-20)34-30(35-29)41-23-11-7-10-22(17-23)28-32-14-15-37(28)3/h4-13,16-17H,14-15,19H2,1-3H3,(H,33,34,35).

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

3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile has a molecular weight of 564.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile is sourced from PubChem (CID 18916657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).