ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C79H73Br2Cl2F4N17O10S4 — CID 159672158

About ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 159672158) has the molecular formula C79H73Br2Cl2F4N17O10S4 and a molecular weight of 1855.54 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 159672158
• Molecular Formula: C79H73Br2Cl2F4N17O10S4
• Molecular Weight: 1855.54 g/mol
• Exact Mass: 1851.23
• IUPAC Name: ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2C[C@@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](N(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](O)CN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C2C[C@H](O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C21H22BrFN4O2S.C20H17BrFN7O2S.2C19H17ClFN3O3S/c1-4-29-21(28)17-16-10-13(26(2)3)11-27(16)19(20-24-7-8-30-20)25-18(17)14-6-5-12(23)9-15(14)22;1-2-31-20(30)15-14-7-10(17-25-27-28-26-17)9-29(14)18(19-23-5-6-32-19)24-16(15)12-4-3-11(22)8-13(12)21;2*1-2-27-19(26)15-14-8-11(25)9-24(14)17(18-22-5-6-28-18)23-16(15)12-4-3-10(21)7-13(12)20/h5-9,13,18H,4,10-11H2,1-3H3;3-6,8,10,16H,2,7,9H2,1H3,(H,25,26,27,28);2*3-7,11,16,25H,2,8-9H2,1H3/t13-,18-;10-,16+;11-,16+;11-,16-/m0100/s1
• InChIKey: MUDDBKLAONIQHJ-QZNQBEIWSA-N
• XLogP: 14.01
• TPSA: 317.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.54
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 159672158) is ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](N(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2C[C@H](O)CN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C2C[C@H](O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is MUDDBKLAONIQHJ-QZNQBEIWSA-N. The full InChI is InChI=1S/C21H22BrFN4O2S.C20H17BrFN7O2S.2C19H17ClFN3O3S/c1-4-29-21(28)17-16-10-13(26(2)3)11-27(16)19(20-24-7-8-30-20)25-18(17)14-6-5-12(23)9-15(14)22;1-2-31-20(30)15-14-7-10(17-25-27-28-26-17)9-29(14)18(19-23-5-6-32-19)24-16(15)12-4-3-11(22)8-13(12)21;2*1-2-27-19(26)15-14-8-11(25)9-24(14)17(18-22-5-6-28-18)23-16(15)12-4-3-10(21)7-13(12)20/h5-9,13,18H,4,10-11H2,1-3H3;3-6,8,10,16H,2,7,9H2,1H3,(H,25,26,27,28);2*3-7,11,16,25H,2,8-9H2,1H3/t13-,18-;10-,16+;11-,16+;11-,16-/m0100/s1.

What are the key properties of ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 1855.54 g/mol, XLogP of 14.01, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(dimethylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3S,6S)-3-(2-chloro-4-fluorophenyl)-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 159672158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).