sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)

C83H87Br4F4N12NaO17S5 — CID 159159158

About sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)

sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate) (PubChem CID 159159158) has the molecular formula C83H87Br4F4N12NaO17S5 and a molecular weight of 2103.61 g/mol. Its IUPAC name is sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate).

Molecular Properties

• Compound Name: sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)
• PubChem CID: 159159158
• Molecular Formula: C83H87Br4F4N12NaO17S5
• Molecular Weight: 2103.61 g/mol
• Exact Mass: 2098.15
• IUPAC Name: sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)
• SMILES: CCOC(=O)C1=C(CC(CO)CO)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2CC(COS(C)(=O)=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.CO.COCC1CC2=C(C(=O)OC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2C1.COCC1CC2=C(C(=O)OC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2C1.C[O-].[Na+]
• InChI: InChI=1S/C21H21BrFN3O5S2.C20H21BrFN3O4S.2C20H19BrFN3O3S.CH4O.CH3O.Na/c1-3-30-21(27)17-16-8-12(11-31-33(2,28)29)10-26(16)19(20-24-6-7-32-20)25-18(17)14-5-4-13(23)9-15(14)22;1-2-29-20(28)16-15(7-11(9-26)10-27)24-18(19-23-5-6-30-19)25-17(16)13-4-3-12(22)8-14(13)21;2*1-27-10-11-7-15-16(20(26)28-2)17(13-4-3-12(22)8-14(13)21)24-18(25(15)9-11)19-23-5-6-29-19;2*1-2;/h4-7,9,12,18H,3,8,10-11H2,1-2H3;3-6,8,11,17,26-27H,2,7,9-10H2,1H3,(H,24,25);2*3-6,8,11,17H,7,9-10H2,1-2H3;2H,1H3;1H3;/q;;;;;-1;+1
• InChIKey: KKGWHPSWUDSZNJ-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 373.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.61
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)?

The IUPAC name of sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate) (CID 159159158) is sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate).

What is the SMILES notation for sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)?

The canonical SMILES for sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate) is CCOC(=O)C1=C(CC(CO)CO)NC(c2nccs2)=NC1c1ccc(F)cc1Br.CCOC(=O)C1=C2CC(COS(C)(=O)=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.CO.COCC1CC2=C(C(=O)OC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2C1.COCC1CC2=C(C(=O)OC)C(c3ccc(F)cc3Br)N=C(c3nccs3)N2C1.C[O-].[Na+].

What is the InChIKey of sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)?

The InChIKey is KKGWHPSWUDSZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O5S2.C20H21BrFN3O4S.2C20H19BrFN3O3S.CH4O.CH3O.Na/c1-3-30-21(27)17-16-8-12(11-31-33(2,28)29)10-26(16)19(20-24-6-7-32-20)25-18(17)14-5-4-13(23)9-15(14)22;1-2-29-20(28)16-15(7-11(9-26)10-27)24-18(19-23-5-6-30-19)25-17(16)13-4-3-12(22)8-14(13)21;2*1-27-10-11-7-15-16(20(26)28-2)17(13-4-3-12(22)8-14(13)21)24-18(25(15)9-11)19-23-5-6-29-19;2*1-2;/h4-7,9,12,18H,3,8,10-11H2,1-2H3;3-6,8,11,17,26-27H,2,7,9-10H2,1H3,(H,24,25);2*3-6,8,11,17H,7,9-10H2,1-2H3;2H,1H3;1H3;/q;;;;;-1;+1.

What are the key properties of sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate)?

sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate) has a molecular weight of 2103.61 g/mol, XLogP of 10.08, 25 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 4-(2-bromo-4-fluorophenyl)-6-[3-hydroxy-2-(hydroxymethyl)propyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 3-(2-bromo-4-fluorophenyl)-6-(methylsulfonyloxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanol;methanolate;bis(methyl 3-(2-bromo-4-fluorophenyl)-6-(methoxymethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate) is sourced from PubChem (CID 159159158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).