4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

C40H60N8O6Si — CID 154633025

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 154633025) has the molecular formula C40H60N8O6Si and a molecular weight of 777.06 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 154633025
• Molecular Formula: C40H60N8O6Si
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.44
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: COCn1c(CCCO[Si](C(C)C)(C(C)C)C(C)C)nc(-c2ccc(OC)cc2)c1-c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1
• InChI: InChI=1S/C40H60N8O6Si/c1-27(2)55(28(3)4,29(5)6)54-23-13-14-37-44-38(30-15-17-31(52-11)18-16-30)39(47(37)26-51-10)32-19-20-41-40(42-32)43-33-24-35(48(49)50)34(25-36(33)53-12)46(9)22-21-45(7)8/h15-20,24-25,27-29H,13-14,21-23,26H2,1-12H3,(H,41,42,43)
• InChIKey: ILFPKQWMWWJZSZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 154633025) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is COCn1c(CCCO[Si](C(C)C)(C(C)C)C(C)C)nc(-c2ccc(OC)cc2)c1-c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is ILFPKQWMWWJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N8O6Si/c1-27(2)55(28(3)4,29(5)6)54-23-13-14-37-44-38(30-15-17-31(52-11)18-16-30)39(47(37)26-51-10)32-19-20-41-40(42-32)43-33-24-35(48(49)50)34(25-36(33)53-12)46(9)22-21-45(7)8/h15-20,24-25,27-29H,13-14,21-23,26H2,1-12H3,(H,41,42,43).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 777.06 g/mol, XLogP of 8.40, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-[3-(methoxymethyl)-5-(4-methoxyphenyl)-2-[3-tri(propan-2-yl)silyloxypropyl]imidazol-4-yl]pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 154633025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).