tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane

C136H151ClF20N30O23 — CID 158450481

About tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane

tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane (PubChem CID 158450481) has the molecular formula C136H151ClF20N30O23 and a molecular weight of 2989.30 g/mol. Its IUPAC name is tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
• PubChem CID: 158450481
• Molecular Formula: C136H151ClF20N30O23
• Molecular Weight: 2989.30 g/mol
• Exact Mass: 2987.09
• IUPAC Name: tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
• SMILES: C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Cl)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2cc(F)ccc2N)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2cc(F)ccc2[N+](=O)[O-])n1.CCC(OC)(OC)OC.Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccc(F)cc2n1-c1nc(Nc2ccc(C(F)(F)F)cc2)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Nc1cc(F)ccc1[N+](=O)[O-].[H][H]
• InChI: InChI=1S/C29H30F4N6O4.C27H28F4N6O6.C27H30F4N6O4.C21H24ClF3N4O4.C19H14F4N6.C6H5FN2O2.C6H14O3.CH4.H2/c1-16-34-20-13-10-18(30)14-21(20)38(16)24-36-22(35-19-11-8-17(9-12-19)29(31,32)33)15-23(37-24)39(25(40)42-27(2,3)4)26(41)43-28(5,6)7;1-25(2,3)42-23(38)36(24(39)43-26(4,5)6)21-14-20(32-17-10-7-15(8-11-17)27(29,30)31)34-22(35-21)33-18-13-16(28)9-12-19(18)37(40)41;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(33-17-10-7-15(8-11-17)27(29,30)31)35-22(36-21)34-19-13-16(28)9-12-18(19)32;1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)15-11-14(27-16(22)28-15)26-13-9-7-12(8-10-13)21(23,24)25;1-10-25-14-7-4-12(20)8-15(14)29(10)18-27-16(24)9-17(28-18)26-13-5-2-11(3-6-13)19(21,22)23;7-4-1-2-6(9(10)11)5(8)3-4;1-5-6(7-2,8-3)9-4;;/h8-15H,1-7H3,(H,35,36,37);7-14H,1-6H3,(H2,32,33,34,35);7-14H,32H2,1-6H3,(H2,33,34,35,36);7-11H,1-6H3,(H,26,27,28);2-9H,1H3,(H3,24,26,27,28);1-3H,8H2;5H2,1-4H3;1H4;1H
• InChIKey: HDXOHVYJVSLESD-UHFFFAOYSA-N
• XLogP: 37.15
• TPSA: 664.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 47
• Rotatable Bonds: 26
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2989.30
LogP ≤ 5	37.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane?

The IUPAC name of tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane (CID 158450481) is tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane.

What is the SMILES notation for tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane?

The canonical SMILES for tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Cl)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2cc(F)ccc2N)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2ccc(C(F)(F)F)cc2)nc(Nc2cc(F)ccc2[N+](=O)[O-])n1.CCC(OC)(OC)OC.Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ccc(F)cc2n1-c1nc(Nc2ccc(C(F)(F)F)cc2)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Nc1cc(F)ccc1[N+](=O)[O-].[H][H].

What is the InChIKey of tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane?

The InChIKey is HDXOHVYJVSLESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O4.C27H28F4N6O6.C27H30F4N6O4.C21H24ClF3N4O4.C19H14F4N6.C6H5FN2O2.C6H14O3.CH4.H2/c1-16-34-20-13-10-18(30)14-21(20)38(16)24-36-22(35-19-11-8-17(9-12-19)29(31,32)33)15-23(37-24)39(25(40)42-27(2,3)4)26(41)43-28(5,6)7;1-25(2,3)42-23(38)36(24(39)43-26(4,5)6)21-14-20(32-17-10-7-15(8-11-17)27(29,30)31)34-22(35-21)33-18-13-16(28)9-12-19(18)37(40)41;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(33-17-10-7-15(8-11-17)27(29,30)31)35-22(36-21)34-19-13-16(28)9-12-18(19)32;1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)15-11-14(27-16(22)28-15)26-13-9-7-12(8-10-13)21(23,24)25;1-10-25-14-7-4-12(20)8-15(14)29(10)18-27-16(24)9-17(28-18)26-13-5-2-11(3-6-13)19(21,22)23;7-4-1-2-6(9(10)11)5(8)3-4;1-5-6(7-2,8-3)9-4;;/h8-15H,1-7H3,(H,35,36,37);7-14H,1-6H3,(H2,32,33,34,35);7-14H,32H2,1-6H3,(H2,33,34,35,36);7-11H,1-6H3,(H,26,27,28);2-9H,1H3,(H3,24,26,27,28);1-3H,8H2;5H2,1-4H3;1H4;1H.

What are the key properties of tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane?

tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane has a molecular weight of 2989.30 g/mol, XLogP of 37.15, 26 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane is sourced from PubChem (CID 158450481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).