5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine

C27H20ClN5O4 — CID 59341185

About 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine

5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine (PubChem CID 59341185) has the molecular formula C27H20ClN5O4 and a molecular weight of 513.94 g/mol. Its IUPAC name is 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine
• PubChem CID: 59341185
• Molecular Formula: C27H20ClN5O4
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.12
• IUPAC Name: 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine
• SMILES: COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-]
• InChI: InChI=1S/C27H20ClN5O4/c1-36-26-13-8-19(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/h2-15,17H,16H2,1H3
• InChIKey: FQLKJYJBSMKGJI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine?

The IUPAC name of 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine (CID 59341185) is 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine.

What is the SMILES notation for 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine?

The canonical SMILES for 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine is COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-].

What is the InChIKey of 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine?

The InChIKey is FQLKJYJBSMKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O4/c1-36-26-13-8-19(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/h2-15,17H,16H2,1H3.

What are the key properties of 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine?

5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine has a molecular weight of 513.94 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine is sourced from PubChem (CID 59341185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).