2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C148H145ClF4N26O18 — CID 158976032

About 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158976032) has the molecular formula C148H145ClF4N26O18 and a molecular weight of 2687.40 g/mol. Its IUPAC name is 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158976032
• Molecular Formula: C148H145ClF4N26O18
• Molecular Weight: 2687.40 g/mol
• Exact Mass: 2685.09
• IUPAC Name: 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CC(c1ccc(NC(=O)/C=C/c2ccccc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc3ccccc3n2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc1N1CCCC1
• InChI: InChI=1S/C27H25N5O3.C26H25N5O3.C25H26N4O3.C24H23F3N4O3.C23H23ClN4O3.C23H23FN4O3/c33-25(34)16-20-17-28-24(31-26(20)32-13-3-4-14-32)15-18-7-10-21(11-8-18)29-27(35)23-12-9-19-5-1-2-6-22(19)30-23;1-16(24-27-15-19(14-23(32)33)25(30-24)31(2)3)17-8-11-20(12-9-17)28-26(34)22-13-10-18-6-4-5-7-21(18)29-22;1-17(24-26-16-20(15-23(31)32)25(28-24)29(2)3)19-10-12-21(13-11-19)27-22(30)14-9-18-7-5-4-6-8-18;1-14(21-28-13-17(12-20(32)33)22(30-21)31(2)3)15-6-10-19(11-7-15)29-23(34)16-4-8-18(9-5-16)24(25,26)27;2*1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h1-2,5-12,17H,3-4,13-16H2,(H,29,35)(H,33,34);4-13,15-16H,14H2,1-3H3,(H,28,34)(H,32,33);4-14,16-17H,15H2,1-3H3,(H,27,30)(H,31,32);4-11,13-14H,12H2,1-3H3,(H,29,34)(H,32,33);2*4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30)/b;;14-9+
• InChIKey: JOKFIZLHBBPUBC-QTOQHZROSA-N
• XLogP: 24.72
• TPSA: 598.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2687.40
LogP ≤ 5	24.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158976032) is 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(=O)/C=C/c2ccccc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.CC(c1ccc(NC(=O)c2ccc3ccccc3n2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)nc1N1CCCC1.

What is the InChIKey of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is JOKFIZLHBBPUBC-QTOQHZROSA-N. The full InChI is InChI=1S/C27H25N5O3.C26H25N5O3.C25H26N4O3.C24H23F3N4O3.C23H23ClN4O3.C23H23FN4O3/c33-25(34)16-20-17-28-24(31-26(20)32-13-3-4-14-32)15-18-7-10-21(11-8-18)29-27(35)23-12-9-19-5-1-2-6-22(19)30-23;1-16(24-27-15-19(14-23(32)33)25(30-24)31(2)3)17-8-11-20(12-9-17)28-26(34)22-13-10-18-6-4-5-7-21(18)29-22;1-17(24-26-16-20(15-23(31)32)25(28-24)29(2)3)19-10-12-21(13-11-19)27-22(30)14-9-18-7-5-4-6-8-18;1-14(21-28-13-17(12-20(32)33)22(30-21)31(2)3)15-6-10-19(11-7-15)29-23(34)16-4-8-18(9-5-16)24(25,26)27;2*1-14(21-25-13-17(12-20(29)30)22(27-21)28(2)3)15-6-10-19(11-7-15)26-23(31)16-4-8-18(24)9-5-16/h1-2,5-12,17H,3-4,13-16H2,(H,29,35)(H,33,34);4-13,15-16H,14H2,1-3H3,(H,28,34)(H,32,33);4-14,16-17H,15H2,1-3H3,(H,27,30)(H,31,32);4-11,13-14H,12H2,1-3H3,(H,29,34)(H,32,33);2*4-11,13-14H,12H2,1-3H3,(H,26,31)(H,29,30)/b;;14-9+;;;.

What are the key properties of 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2687.40 g/mol, XLogP of 24.72, 43 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-(quinoline-2-carbonylamino)phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid;2-[4-pyrrolidin-1-yl-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).