dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine

C106H102ClCs2F15N26O16 — CID 158659577

About dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine

dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 158659577) has the molecular formula C106H102ClCs2F15N26O16 and a molecular weight of 2582.38 g/mol. Its IUPAC name is dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 158659577
• Molecular Formula: C106H102ClCs2F15N26O16
• Molecular Weight: 2582.38 g/mol
• Exact Mass: 2580.55
• IUPAC Name: dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)O)ccc3[nH]2)n1.CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)OC)ccc3[nH]2)n1.CO.COC(=O)C(CN(c1ccccc1)c1nccc(C(F)(F)F)n1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.FC(F)(F)c1ccnc(Cl)n1.FC(F)(F)c1ccnc(Nc2ccccc2)n1.Nc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C29H25F3N8O3.C28H23F3N8O3.C25H31F3N4O6.C11H8F3N3.C6H7N.C5H2ClF3N2.CH2O3.CH4O.2Cs.H/c1-33-27-34-12-10-21(38-27)22-15-18-14-17(8-9-20(18)36-22)25(41)37-23(26(42)43-2)16-40(19-6-4-3-5-7-19)28-35-13-11-24(39-28)29(30,31)32;1-32-26-33-11-9-20(37-26)21-14-17-13-16(7-8-19(17)35-21)24(40)36-22(25(41)42)15-39(18-5-3-2-4-6-18)27-34-12-10-23(38-27)28(29,30)31;1-23(2,3)37-21(34)32(22(35)38-24(4,5)6)17(19(33)36-7)15-31(16-11-9-8-10-12-16)20-29-14-13-18(30-20)25(26,27)28;12-11(13,14)9-6-7-15-10(17-9)16-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;6-4-10-2-1-3(11-4)5(7,8)9;2-1-4-3;1-2;;;/h3-15,23,36H,16H2,1-2H3,(H,37,41)(H,33,34,38);2-14,22,35H,15H2,1H3,(H,36,40)(H,41,42)(H,32,33,37);8-14,17H,15H2,1-7H3;1-7H,(H,15,16,17);1-5H,7H2;1-2H;1,3H;2H,1H3;;;/q;;;;;;;;2*+1;-1/p-1/t23-;22-;;;;;;;;;/m00........./s1
• InChIKey: JNJJKNBYQSGMAL-MGRLRZTKSA-M
• XLogP: 13.25
• TPSA: 557.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2582.38
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine (CID 158659577) is dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)O)ccc3[nH]2)n1.CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4nccc(C(F)(F)F)n4)C(=O)OC)ccc3[nH]2)n1.CO.COC(=O)C(CN(c1ccccc1)c1nccc(C(F)(F)F)n1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.FC(F)(F)c1ccnc(Cl)n1.FC(F)(F)c1ccnc(Nc2ccccc2)n1.Nc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is JNJJKNBYQSGMAL-MGRLRZTKSA-M. The full InChI is InChI=1S/C29H25F3N8O3.C28H23F3N8O3.C25H31F3N4O6.C11H8F3N3.C6H7N.C5H2ClF3N2.CH2O3.CH4O.2Cs.H/c1-33-27-34-12-10-21(38-27)22-15-18-14-17(8-9-20(18)36-22)25(41)37-23(26(42)43-2)16-40(19-6-4-3-5-7-19)28-35-13-11-24(39-28)29(30,31)32;1-32-26-33-11-9-20(37-26)21-14-17-13-16(7-8-19(17)35-21)24(40)36-22(25(41)42)15-39(18-5-3-2-4-6-18)27-34-12-10-23(38-27)28(29,30)31;1-23(2,3)37-21(34)32(22(35)38-24(4,5)6)17(19(33)36-7)15-31(16-11-9-8-10-12-16)20-29-14-13-18(30-20)25(26,27)28;12-11(13,14)9-6-7-15-10(17-9)16-8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;6-4-10-2-1-3(11-4)5(7,8)9;2-1-4-3;1-2;;;/h3-15,23,36H,16H2,1-2H3,(H,37,41)(H,33,34,38);2-14,22,35H,15H2,1H3,(H,36,40)(H,41,42)(H,32,33,37);8-14,17H,15H2,1-7H3;1-7H,(H,15,16,17);1-5H,7H2;1-2H;1,3H;2H,1H3;;;/q;;;;;;;;2*+1;-1/p-1/t23-;22-;;;;;;;;;/m00........./s1.

What are the key properties of dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine?

dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2582.38 g/mol, XLogP of 13.25, 27 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 158659577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).