2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C125H129Cl3N22O18 — CID 158487909

About 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 158487909) has the molecular formula C125H129Cl3N22O18 and a molecular weight of 2333.90 g/mol. Its IUPAC name is 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• PubChem CID: 158487909
• Molecular Formula: C125H129Cl3N22O18
• Molecular Weight: 2333.90 g/mol
• Exact Mass: 2330.89
• IUPAC Name: 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)ncc1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccc3)cc2)ncc1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1
• InChI: InChI=1S/C30H33N5O4.C28H31N5O4.C23H24N4O4.C22H20Cl2N4O3.C22H21ClN4O3/c1-35(20-28(37)33-24-9-5-6-10-24)30-23(18-29(38)39)19-31-26(34-30)17-22-11-14-25(15-12-22)32-27(36)16-13-21-7-3-2-4-8-21;1-33(18-25(34)30-22-9-5-6-10-22)27-21(16-26(35)36)17-29-24(32-27)15-19-11-13-23(14-12-19)31-28(37)20-7-3-2-4-8-20;1-27(2)22-17(13-21(28)29)14-24-20(26-22)12-15-4-8-18(9-5-15)25-23(30)16-6-10-19(31-3)11-7-16;1-28(2)21-15(11-20(29)30)12-25-19(27-21)9-13-3-6-16(7-4-13)26-22(31)14-5-8-17(23)18(24)10-14;1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h2-4,7-8,11-16,19,24H,5-6,9-10,17-18,20H2,1H3,(H,32,36)(H,33,37)(H,38,39);2-4,7-8,11-14,17,22H,5-6,9-10,15-16,18H2,1H3,(H,30,34)(H,31,37)(H,35,36);4-11,14H,12-13H2,1-3H3,(H,25,30)(H,28,29);3-8,10,12H,9,11H2,1-2H3,(H,26,31)(H,29,30);3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)/b16-13+
• InChIKey: HIIFXWJBTBKVSK-AKZXYVTRSA-N
• XLogP: 18.29
• TPSA: 544.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.90
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 158487909) is 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)ncc1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccccc3)cc2)ncc1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1.

What is the InChIKey of 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

The InChIKey is HIIFXWJBTBKVSK-AKZXYVTRSA-N. The full InChI is InChI=1S/C30H33N5O4.C28H31N5O4.C23H24N4O4.C22H20Cl2N4O3.C22H21ClN4O3/c1-35(20-28(37)33-24-9-5-6-10-24)30-23(18-29(38)39)19-31-26(34-30)17-22-11-14-25(15-12-22)32-27(36)16-13-21-7-3-2-4-8-21;1-33(18-25(34)30-22-9-5-6-10-22)27-21(16-26(35)36)17-29-24(32-27)15-19-11-13-23(14-12-19)31-28(37)20-7-3-2-4-8-20;1-27(2)22-17(13-21(28)29)14-24-20(26-22)12-15-4-8-18(9-5-15)25-23(30)16-6-10-19(31-3)11-7-16;1-28(2)21-15(11-20(29)30)12-25-19(27-21)9-13-3-6-16(7-4-13)26-22(31)14-5-8-17(23)18(24)10-14;1-27(2)21-16(12-20(28)29)13-24-19(26-21)11-14-3-9-18(10-4-14)25-22(30)15-5-7-17(23)8-6-15/h2-4,7-8,11-16,19,24H,5-6,9-10,17-18,20H2,1H3,(H,32,36)(H,33,37)(H,38,39);2-4,7-8,11-14,17,22H,5-6,9-10,15-16,18H2,1H3,(H,30,34)(H,31,37)(H,35,36);4-11,14H,12-13H2,1-3H3,(H,25,30)(H,28,29);3-8,10,12H,9,11H2,1-2H3,(H,26,31)(H,29,30);3-10,13H,11-12H2,1-2H3,(H,25,30)(H,28,29)/b16-13+;;;;.

What are the key properties of 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?

2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2333.90 g/mol, XLogP of 18.29, 43 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-benzamidophenyl)methyl]-4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158487909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).