magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide

C108H117BrF12MgN20O16Si2 — CID 164963212

About magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide

magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide (PubChem CID 164963212) has the molecular formula C108H117BrF12MgN20O16Si2 and a molecular weight of 2339.60 g/mol. Its IUPAC name is magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide.

Molecular Properties

• Compound Name: magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide
• PubChem CID: 164963212
• Molecular Formula: C108H117BrF12MgN20O16Si2
• Molecular Weight: 2339.60 g/mol
• Exact Mass: 2336.73
• IUPAC Name: magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide
• SMILES: COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc32)cc1.COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.[Br-].[CH2-]C.[Mg+2]
• InChI: InChI=1S/C30H36F3N5O4Si.C29H34F3N5O5Si.C24H22F3N5O3.C23H20F3N5O4.C2H5.BrH.Mg/c1-41-25-11-9-23(10-12-25)37-18-21-17-34-27(36(19-30(31,32)33)20-42-15-16-43(2,3)4)35-26(21)38(28(37)39)24-7-5-22(6-8-24)29(40)13-14-29;1-40-24-12-10-22(11-13-24)36-17-21-16-33-27(35(18-29(30,31)32)19-42-14-15-43(3,4)5)34-25(21)37(28(36)39)23-8-6-20(7-9-23)26(38)41-2;1-35-19-8-6-17(7-9-19)31-13-15-12-28-21(29-14-24(25,26)27)30-20(15)32(22(31)33)18-4-2-16(3-5-18)23(34)10-11-23;1-34-18-9-7-16(8-10-18)30-12-15-11-27-21(28-13-23(24,25)26)29-19(15)31(22(30)33)17-5-3-14(4-6-17)20(32)35-2;1-2;;/h5-12,17,40H,13-16,18-20H2,1-4H3;6-13,16H,14-15,17-19H2,1-5H3;2-9,12,34H,10-11,13-14H2,1H3,(H,28,29,30);3-11H,12-13H2,1-2H3,(H,27,28,29);1H2,2H3;1H;/q;;;;-1;;+2/p-1
• InChIKey: FRVFEWJLOBNIOA-UHFFFAOYSA-M
• XLogP: 19.36
• TPSA: 376.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.60
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide?

The IUPAC name of magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide (CID 164963212) is magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide.

What is the SMILES notation for magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide?

The canonical SMILES for magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide is COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc32)cc1.COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C4(O)CC4)cc3)C2=O)cc1.[Br-].[CH2-]C.[Mg+2].

What is the InChIKey of magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide?

The InChIKey is FRVFEWJLOBNIOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36F3N5O4Si.C29H34F3N5O5Si.C24H22F3N5O3.C23H20F3N5O4.C2H5.BrH.Mg/c1-41-25-11-9-23(10-12-25)37-18-21-17-34-27(36(19-30(31,32)33)20-42-15-16-43(2,3)4)35-26(21)38(28(37)39)24-7-5-22(6-8-24)29(40)13-14-29;1-40-24-12-10-22(11-13-24)36-17-21-16-33-27(35(18-29(30,31)32)19-42-14-15-43(3,4)5)34-25(21)37(28(36)39)23-8-6-20(7-9-23)26(38)41-2;1-35-19-8-6-17(7-9-19)31-13-15-12-28-21(29-14-24(25,26)27)30-20(15)32(22(31)33)18-4-2-16(3-5-18)23(34)10-11-23;1-34-18-9-7-16(8-10-18)30-12-15-11-27-21(28-13-23(24,25)26)29-19(15)31(22(30)33)17-5-3-14(4-6-17)20(32)35-2;1-2;;/h5-12,17,40H,13-16,18-20H2,1-4H3;6-13,16H,14-15,17-19H2,1-5H3;2-9,12,34H,10-11,13-14H2,1H3,(H,28,29,30);3-11H,12-13H2,1-2H3,(H,27,28,29);1H2,2H3;1H;/q;;;;-1;;+2/p-1.

What are the key properties of magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide?

magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide has a molecular weight of 2339.60 g/mol, XLogP of 19.36, 34 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;ethane;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(1-hydroxycyclopropyl)phenyl]-3-(4-methoxyphenyl)-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate;bromide is sourced from PubChem (CID 164963212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).