2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)

C85H73Cl3N18O13 — CID 159868173

About 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)

2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol) (PubChem CID 159868173) has the molecular formula C85H73Cl3N18O13 and a molecular weight of 1660.99 g/mol. Its IUPAC name is 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol).

Molecular Properties

• Compound Name: 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)
• PubChem CID: 159868173
• Molecular Formula: C85H73Cl3N18O13
• Molecular Weight: 1660.99 g/mol
• Exact Mass: 1658.47
• IUPAC Name: 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)
• SMILES: COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-].NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
• InChI: InChI=1S/2C28H23ClN6O4.C27H20ClN5O4.C2H7NO/c2*29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38;1-36-26-13-8-19(31-27(26)33(34)35)16-32-24(11-12-25(32)22-4-2-3-5-23(22)28)18-6-9-20(10-7-18)37-21-14-29-17-30-15-21;3-1-2-4/h2*1-12,15-16,18,32,36H,13-14,17H2;2-15,17H,16H2,1H3;4H,1-3H2
• InChIKey: NRZOMNFBQUBUOZ-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 407.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1660.99
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)?

The IUPAC name of 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol) (CID 159868173) is 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol).

What is the SMILES notation for 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)?

The canonical SMILES for 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol) is COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-].NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.

What is the InChIKey of 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)?

The InChIKey is NRZOMNFBQUBUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H23ClN6O4.C27H20ClN5O4.C2H7NO/c2*29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38;1-36-26-13-8-19(31-27(26)33(34)35)16-32-24(11-12-25(32)22-4-2-3-5-23(22)28)18-6-9-20(10-7-18)37-21-14-29-17-30-15-21;3-1-2-4/h2*1-12,15-16,18,32,36H,13-14,17H2;2-15,17H,16H2,1H3;4H,1-3H2.

What are the key properties of 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol)?

2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol) has a molecular weight of 1660.99 g/mol, XLogP of 16.98, 29 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;bis(2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol) is sourced from PubChem (CID 159868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).