tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate

C85H91Cl2N19O10S — CID 161231281

About tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate

tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 161231281) has the molecular formula C85H91Cl2N19O10S and a molecular weight of 1641.76 g/mol. Its IUPAC name is tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
• PubChem CID: 161231281
• Molecular Formula: C85H91Cl2N19O10S
• Molecular Weight: 1641.76 g/mol
• Exact Mass: 1639.63
• IUPAC Name: tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(Cl)nc3)n2)c1-c1ccccc1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(Cl)nc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccccc2)n1
• InChI: InChI=1S/C23H20ClN5O2.C21H25N5O4S.C21H24N4O2.C20H22ClN5O2/c1-3-31-22(30)21-20(15-7-5-4-6-8-15)19(14(2)27-21)17-11-12-25-23(29-17)28-16-9-10-18(24)26-13-16;1-12-17(13(2)24-18(12)19(27)30-21(3,4)5)16-10-11-23-20(26-16)25-14-6-8-15(9-7-14)31(22,28)29;1-13-17(14(2)23-18(13)19(26)27-21(3,4)5)16-11-12-22-20(25-16)24-15-9-7-6-8-10-15;1-11-16(12(2)24-17(11)18(27)28-20(3,4)5)14-8-9-22-19(26-14)25-13-6-7-15(21)23-10-13/h4-13,27H,3H2,1-2H3,(H,25,28,29);6-11,24H,1-5H3,(H2,22,28,29)(H,23,25,26);6-12,23H,1-5H3,(H,22,24,25);6-10,24H,1-5H3,(H,22,25,26)
• InChIKey: UYTYWUZJDZGGMD-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 405.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.76
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate (CID 161231281) is tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3ccc(Cl)nc3)n2)c1-c1ccccc1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(Cl)nc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2ccccc2)n1.

What is the InChIKey of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?

The InChIKey is UYTYWUZJDZGGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2.C21H25N5O4S.C21H24N4O2.C20H22ClN5O2/c1-3-31-22(30)21-20(15-7-5-4-6-8-15)19(14(2)27-21)17-11-12-25-23(29-17)28-16-9-10-18(24)26-13-16;1-12-17(13(2)24-18(12)19(27)30-21(3,4)5)16-10-11-23-20(26-16)25-14-6-8-15(9-7-14)31(22,28)29;1-13-17(14(2)23-18(13)19(26)27-21(3,4)5)16-11-12-22-20(25-16)24-15-9-7-6-8-10-15;1-11-16(12(2)24-17(11)18(27)28-20(3,4)5)14-8-9-22-19(26-14)25-13-6-7-15(21)23-10-13/h4-13,27H,3H2,1-2H3,(H,25,28,29);6-11,24H,1-5H3,(H2,22,28,29)(H,23,25,26);6-12,23H,1-5H3,(H,22,24,25);6-10,24H,1-5H3,(H,22,25,26).

What are the key properties of tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?

tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 1641.76 g/mol, XLogP of 18.47, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-anilinopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-[(6-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 161231281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).