6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

C46H32Cl2N12O9 — CID 161073927

About 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide

6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (PubChem CID 161073927) has the molecular formula C46H32Cl2N12O9 and a molecular weight of 967.74 g/mol. Its IUPAC name is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 161073927
• Molecular Formula: C46H32Cl2N12O9
• Molecular Weight: 967.74 g/mol
• Exact Mass: 966.18
• IUPAC Name: 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
• SMILES: N#Cc1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.NC(=O)c1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1
• InChI: InChI=1S/C23H17ClN6O5.C23H15ClN6O4/c24-15-6-4-14(5-7-15)13-29-22(32)19(30(33)34)12-26-23(29)27-16-8-10-17(11-9-16)35-20-3-1-2-18(28-20)21(25)31;24-16-6-4-15(5-7-16)14-29-22(31)20(30(32)33)13-26-23(29)28-17-8-10-19(11-9-17)34-21-3-1-2-18(12-25)27-21/h1-12H,13H2,(H2,25,31)(H,26,27);1-11,13H,14H2,(H,26,28)
• InChIKey: UFAAJGJIGNAUAT-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 291.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.74
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide (CID 161073927) is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is N#Cc1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.NC(=O)c1cccc(Oc2ccc(Nc3ncc([N+](=O)[O-])c(=O)n3Cc3ccc(Cl)cc3)cc2)n1.

What is the InChIKey of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

The InChIKey is UFAAJGJIGNAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O5.C23H15ClN6O4/c24-15-6-4-14(5-7-15)13-29-22(32)19(30(33)34)12-26-23(29)27-16-8-10-17(11-9-16)35-20-3-1-2-18(28-20)21(25)31;24-16-6-4-15(5-7-16)14-29-22(31)20(30(32)33)13-26-23(29)28-17-8-10-19(11-9-17)34-21-3-1-2-18(12-25)27-21/h1-12H,13H2,(H2,25,31)(H,26,27);1-11,13H,14H2,(H,26,28).

What are the key properties of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide?

6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide has a molecular weight of 967.74 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 161073927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).