ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid

C126H132N18O18S6 — CID 158492131

About ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid

ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 158492131) has the molecular formula C126H132N18O18S6 and a molecular weight of 2378.95 g/mol. Its IUPAC name is ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid
• PubChem CID: 158492131
• Molecular Formula: C126H132N18O18S6
• Molecular Weight: 2378.95 g/mol
• Exact Mass: 2376.83
• IUPAC Name: ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid
• SMILES: C=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1.C=CCc1c(CC)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1.C=CCc1c(CC)nc(-c2ccsc2)nc1Nc1ccc(C(O)C(=O)OCC)cc1.CCOC(=O)C(O)c1ccc(Nc2nc(-c3ccsc3)nc(C)c2CC)cc1.CCOC(=O)C(O)c1ccc(Nc2nc(-c3ccsc3)nc(CC)c2CC)cc1.CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1
• InChI: InChI=1S/C23H25N3O3S.C22H25N3O3S.C21H23N3O3S.C21H21N3O3S.C20H19N3O3S.C19H19N3O3S/c1-4-7-18-19(5-2)25-21(16-12-13-30-14-16)26-22(18)24-17-10-8-15(9-11-17)20(27)23(28)29-6-3;1-4-17-18(5-2)24-20(15-11-12-29-13-15)25-21(17)23-16-9-7-14(8-10-16)19(26)22(27)28-6-3;1-4-17-13(3)22-19(15-10-11-28-12-15)24-20(17)23-16-8-6-14(7-9-16)18(25)21(26)27-5-2;1-3-6-15-16(4-2)23-20(17-7-5-12-28-17)24-19(15)22-14-10-8-13(9-11-14)18(25)21(26)27;1-3-5-15-12(2)21-19(16-6-4-11-27-16)23-18(15)22-14-9-7-13(8-10-14)17(24)20(25)26;1-3-14-11(2)20-18(15-5-4-10-26-15)22-17(14)21-13-8-6-12(7-9-13)16(23)19(24)25/h4,8-14,20,27H,1,5-7H2,2-3H3,(H,24,25,26);7-13,19,26H,4-6H2,1-3H3,(H,23,24,25);6-12,18,25H,4-5H2,1-3H3,(H,22,23,24);3,5,7-12,18,25H,1,4,6H2,2H3,(H,26,27)(H,22,23,24);3-4,6-11,17,24H,1,5H2,2H3,(H,25,26)(H,21,22,23);4-10,16,23H,3H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: HIVDIUVBIYNHGE-UHFFFAOYSA-N
• XLogP: 26.32
• TPSA: 539.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2378.95
LogP ≤ 5	26.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The IUPAC name of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid (CID 158492131) is ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid.

What is the SMILES notation for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The canonical SMILES for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1.C=CCc1c(CC)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1.C=CCc1c(CC)nc(-c2ccsc2)nc1Nc1ccc(C(O)C(=O)OCC)cc1.CCOC(=O)C(O)c1ccc(Nc2nc(-c3ccsc3)nc(C)c2CC)cc1.CCOC(=O)C(O)c1ccc(Nc2nc(-c3ccsc3)nc(CC)c2CC)cc1.CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(O)C(=O)O)cc1.

What is the InChIKey of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

The InChIKey is HIVDIUVBIYNHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S.C22H25N3O3S.C21H23N3O3S.C21H21N3O3S.C20H19N3O3S.C19H19N3O3S/c1-4-7-18-19(5-2)25-21(16-12-13-30-14-16)26-22(18)24-17-10-8-15(9-11-17)20(27)23(28)29-6-3;1-4-17-18(5-2)24-20(15-11-12-29-13-15)25-21(17)23-16-9-7-14(8-10-16)19(26)22(27)28-6-3;1-4-17-13(3)22-19(15-10-11-28-12-15)24-20(17)23-16-8-6-14(7-9-16)18(25)21(26)27-5-2;1-3-6-15-16(4-2)23-20(17-7-5-12-28-17)24-19(15)22-14-10-8-13(9-11-14)18(25)21(26)27;1-3-5-15-12(2)21-19(16-6-4-11-27-16)23-18(15)22-14-9-7-13(8-10-14)17(24)20(25)26;1-3-14-11(2)20-18(15-5-4-10-26-15)22-17(14)21-13-8-6-12(7-9-13)16(23)19(24)25/h4,8-14,20,27H,1,5-7H2,2-3H3,(H,24,25,26);7-13,19,26H,4-6H2,1-3H3,(H,23,24,25);6-12,18,25H,4-5H2,1-3H3,(H,22,23,24);3,5,7-12,18,25H,1,4,6H2,2H3,(H,26,27)(H,22,23,24);3-4,6-11,17,24H,1,5H2,2H3,(H,25,26)(H,21,22,23);4-10,16,23H,3H2,1-2H3,(H,24,25)(H,20,21,22).

What are the key properties of ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid?

ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 2378.95 g/mol, XLogP of 26.32, 45 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(5-ethyl-6-methyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate;2-[4-[(5-ethyl-6-methyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetic acid;2-hydroxy-2-[4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 158492131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).