2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C80H79Cl3N14O13 — CID 161395850

About 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 161395850) has the molecular formula C80H79Cl3N14O13 and a molecular weight of 1550.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 161395850
• Molecular Formula: C80H79Cl3N14O13
• Molecular Weight: 1550.96 g/mol
• Exact Mass: 1548.50
• IUPAC Name: 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: COc1c(C)cc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N4CCCC4)n3)cc2)cc1C.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N4CCCC4)n3)cc2)cc1[N+](=O)[O-].O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)nc1N1CCCC1
• InChI: InChI=1S/C28H26ClN5O3.C27H29ClN4O4.C25H24ClN5O6/c29-26-23(18-25(35)36)27(34-15-3-4-16-34)32-24(31-26)17-19-5-9-21(10-6-19)30-28(37)20-7-11-22(12-8-20)33-13-1-2-14-33;1-16-12-19(13-17(2)24(16)36-3)27(35)29-20-8-6-18(7-9-20)14-22-30-25(28)21(15-23(33)34)26(31-22)32-10-4-5-11-32;1-37-20-9-6-16(13-19(20)31(35)36)25(34)27-17-7-4-15(5-8-17)12-21-28-23(26)18(14-22(32)33)24(29-21)30-10-2-3-11-30/h1-2,5-14H,3-4,15-18H2,(H,30,37)(H,35,36);6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,29,35)(H,33,34);4-9,13H,2-3,10-12,14H2,1H3,(H,27,34)(H,32,33)
• InChIKey: VTOXOUIVWSAMJD-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 352.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.96
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 161395850) is 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is COc1c(C)cc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N4CCCC4)n3)cc2)cc1C.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N4CCCC4)n3)cc2)cc1[N+](=O)[O-].O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(-n4cccc4)cc3)cc2)nc1N1CCCC1.

What is the InChIKey of 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is VTOXOUIVWSAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3.C27H29ClN4O4.C25H24ClN5O6/c29-26-23(18-25(35)36)27(34-15-3-4-16-34)32-24(31-26)17-19-5-9-21(10-6-19)30-28(37)20-7-11-22(12-8-20)33-13-1-2-14-33;1-16-12-19(13-17(2)24(16)36-3)27(35)29-20-8-6-18(7-9-20)14-22-30-25(28)21(15-23(33)34)26(31-22)32-10-4-5-11-32;1-37-20-9-6-16(13-19(20)31(35)36)25(34)27-17-7-4-15(5-8-17)12-21-28-23(26)18(14-22(32)33)24(29-21)30-10-2-3-11-30/h1-2,5-14H,3-4,15-18H2,(H,30,37)(H,35,36);6-9,12-13H,4-5,10-11,14-15H2,1-3H3,(H,29,35)(H,33,34);4-9,13H,2-3,10-12,14H2,1H3,(H,27,34)(H,32,33).

What are the key properties of 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 1550.96 g/mol, XLogP of 13.93, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 161395850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).