tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C86H99ClN16O10 — CID 157430873

About tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 157430873) has the molecular formula C86H99ClN16O10 and a molecular weight of 1552.29 g/mol. Its IUPAC name is tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 157430873
• Molecular Formula: C86H99ClN16O10
• Molecular Weight: 1552.29 g/mol
• Exact Mass: 1550.74
• IUPAC Name: tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COc1cccc(Nc2nccc(-c3c(C)[nH]c(C(=O)OC(C)(C)C)c3C)n2)c1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(N)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(Cl)c2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1
• InChI: InChI=1S/C28H30N4O3.C22H26N4O3.C21H23ClN4O2.C15H20N4O2/c1-18-24(19(2)30-25(18)26(33)35-28(3,4)5)23-14-15-29-27(32-23)31-21-12-9-13-22(16-21)34-17-20-10-7-6-8-11-20;1-13-18(14(2)24-19(13)20(27)29-22(3,4)5)17-10-11-23-21(26-17)25-15-8-7-9-16(12-15)28-6;1-12-17(13(2)24-18(12)19(27)28-21(3,4)5)16-9-10-23-20(26-16)25-15-8-6-7-14(22)11-15;1-8-11(10-6-7-17-14(16)19-10)9(2)18-12(8)13(20)21-15(3,4)5/h6-16,30H,17H2,1-5H3,(H,29,31,32);7-12,24H,1-6H3,(H,23,25,26);6-11,24H,1-5H3,(H,23,25,26);6-7,18H,1-5H3,(H2,16,17,19)
• InChIKey: BQNBQRYLKICQGH-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 352.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.29
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 157430873) is tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1cccc(Nc2nccc(-c3c(C)[nH]c(C(=O)OC(C)(C)C)c3C)n2)c1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(N)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(Cl)c2)n1.Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1.

What is the InChIKey of tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is BQNBQRYLKICQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3.C22H26N4O3.C21H23ClN4O2.C15H20N4O2/c1-18-24(19(2)30-25(18)26(33)35-28(3,4)5)23-14-15-29-27(32-23)31-21-12-9-13-22(16-21)34-17-20-10-7-6-8-11-20;1-13-18(14(2)24-19(13)20(27)29-22(3,4)5)17-10-11-23-21(26-17)25-15-8-7-9-16(12-15)28-6;1-12-17(13(2)24-18(12)19(27)28-21(3,4)5)16-9-10-23-20(26-16)25-15-8-6-7-14(22)11-15;1-8-11(10-6-7-17-14(16)19-10)9(2)18-12(8)13(20)21-15(3,4)5/h6-16,30H,17H2,1-5H3,(H,29,31,32);7-12,24H,1-6H3,(H,23,25,26);6-11,24H,1-5H3,(H,23,25,26);6-7,18H,1-5H3,(H2,16,17,19).

What are the key properties of tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1552.29 g/mol, XLogP of 19.23, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate;tert-butyl 4-[2-(3-methoxyanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157430873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).