dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate

C115H116Br7F4K2N17O21S4 — CID 158986632

About dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate

dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate (PubChem CID 158986632) has the molecular formula C115H116Br7F4K2N17O21S4 and a molecular weight of 2914.07 g/mol. Its IUPAC name is dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate
• PubChem CID: 158986632
• Molecular Formula: C115H116Br7F4K2N17O21S4
• Molecular Weight: 2914.07 g/mol
• Exact Mass: 2905.09
• IUPAC Name: dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate
• SMILES: CC#N.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CNCc2ccc(OC)cc2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C(Br)CBr.COc1ccc(CN)cc1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/2C29H28BrFN4O5S.C25H24BrFN4O3S.C17H14Br2FN3O2S.C8H11NO.C4H6Br2O2.C2H3N.CH2O3.2K.H/c2*1-4-40-29(37)24-22-15-34(14-17-5-8-19(38-2)9-6-17)16-23(28(36)39-3)35(22)26(27-32-11-12-41-27)33-25(24)20-10-7-18(31)13-21(20)30;1-3-34-25(32)21-20(14-28-13-15-4-7-17(33-2)8-5-15)30-23(24-29-10-11-35-24)31-22(21)18-9-6-16(27)12-19(18)26;1-2-25-17(24)13-12(8-18)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(20)7-11(10)19;1-10-8-4-2-7(6-9)3-5-8;1-8-4(7)3(6)2-5;1-2-3;2-1-4-3;;;/h2*5-13,23,25H,4,14-16H2,1-3H3;4-12,22,28H,3,13-14H2,1-2H3,(H,30,31);3-7,14H,2,8H2,1H3,(H,22,23);2-5H,6,9H2,1H3;3H,2H2,1H3;1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t2*23-,25-;22-;14-;;;;;;;/m0000......./s1
• InChIKey: RQLSMQSYWWRZJC-FFLVCLMZSA-M
• XLogP: 14.12
• TPSA: 470.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2914.07
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate?

The IUPAC name of dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate (CID 158986632) is dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate.

What is the SMILES notation for dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate?

The canonical SMILES for dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate is CC#N.CCOC(=O)C1=C(CBr)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CNCc2ccc(OC)cc2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C2CN(Cc3ccc(OC)cc3)C[C@@H](C(=O)OC)N2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.COC(=O)C(Br)CBr.COc1ccc(CN)cc1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate?

The InChIKey is RQLSMQSYWWRZJC-FFLVCLMZSA-M. The full InChI is InChI=1S/2C29H28BrFN4O5S.C25H24BrFN4O3S.C17H14Br2FN3O2S.C8H11NO.C4H6Br2O2.C2H3N.CH2O3.2K.H/c2*1-4-40-29(37)24-22-15-34(14-17-5-8-19(38-2)9-6-17)16-23(28(36)39-3)35(22)26(27-32-11-12-41-27)33-25(24)20-10-7-18(31)13-21(20)30;1-3-34-25(32)21-20(14-28-13-15-4-7-17(33-2)8-5-15)30-23(24-29-10-11-35-24)31-22(21)18-9-6-16(27)12-19(18)26;1-2-25-17(24)13-12(8-18)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(20)7-11(10)19;1-10-8-4-2-7(6-9)3-5-8;1-8-4(7)3(6)2-5;1-2-3;2-1-4-3;;;/h2*5-13,23,25H,4,14-16H2,1-3H3;4-12,22,28H,3,13-14H2,1-2H3,(H,30,31);3-7,14H,2,8H2,1H3,(H,22,23);2-5H,6,9H2,1H3;3H,2H2,1H3;1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t2*23-,25-;22-;14-;;;;;;;/m0000......./s1.

What are the key properties of dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate?

dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate has a molecular weight of 2914.07 g/mol, XLogP of 14.12, 35 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;acetonitrile;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(4-methoxyphenyl)methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;bis(9-O-ethyl 4-O-methyl (4S,8R)-8-(2-bromo-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-4,9-dicarboxylate);hydride;(4-methoxyphenyl)methanamine;methyl 2,3-dibromopropanoate;oxido formate is sourced from PubChem (CID 158986632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).