1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine

C105H109Cl4F14N27O17 — CID 159098512

About 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 159098512) has the molecular formula C105H109Cl4F14N27O17 and a molecular weight of 2428.98 g/mol. Its IUPAC name is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 159098512
• Molecular Formula: C105H109Cl4F14N27O17
• Molecular Weight: 2428.98 g/mol
• Exact Mass: 2425.70
• IUPAC Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)OC(=O)C=C.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.ClC(Cl)Cl.O=C(N1CN(c2ccnc(Cl)n2)c2ccccc21)C(F)(F)F
• InChI: InChI=1S/C26H28F3N7O4.C26H30F3N7O2.C21H15F4N5O4.C13H8ClF3N4O.C7H7FN2O3.C6H6O3.C5H14N2.CHCl3/c1-32(2)11-12-33(3)20-15-22(40-4)17(13-21(20)36(38)39)14-23-30-10-9-24(31-23)35-19-8-6-5-7-18(19)34(25(35)37)16-26(27,28)29;1-33(2)11-12-34(3)21-15-22(38-4)17(13-18(21)30)14-23-31-10-9-24(32-23)36-20-8-6-5-7-19(20)35(25(36)37)16-26(27,28)29;1-34-17-10-13(22)16(30(32)33)8-12(17)9-18-26-7-6-19(27-18)29-15-5-3-2-4-14(15)28(20(29)31)11-21(23,24)25;14-12-18-6-5-10(19-12)20-7-21(11(22)13(15,16)17)9-4-2-1-3-8(9)20;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-3-5(7)9-6(8)4-2;1-6-4-5-7(2)3;2-1(3)4/h5-10,13,15H,11-12,14,16H2,1-4H3;5-10,13,15H,11-12,14,16,30H2,1-4H3;2-8,10H,9,11H2,1H3;1-6H,7H2;2-3H,9H2,1H3;3-4H,1-2H2;6H,4-5H2,1-3H3;1H
• InChIKey: KCYYZKCERQGTRO-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 497.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.98
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine (CID 159098512) is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)OC(=O)C=C.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(CC(F)(F)F)c3ccccc32)n1.ClC(Cl)Cl.O=C(N1CN(c2ccnc(Cl)n2)c2ccccc21)C(F)(F)F.

What is the InChIKey of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is KCYYZKCERQGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4.C26H30F3N7O2.C21H15F4N5O4.C13H8ClF3N4O.C7H7FN2O3.C6H6O3.C5H14N2.CHCl3/c1-32(2)11-12-33(3)20-15-22(40-4)17(13-21(20)36(38)39)14-23-30-10-9-24(31-23)35-19-8-6-5-7-18(19)34(25(35)37)16-26(27,28)29;1-33(2)11-12-34(3)21-15-22(38-4)17(13-18(21)30)14-23-31-10-9-24(32-23)36-20-8-6-5-7-19(20)35(25(36)37)16-26(27,28)29;1-34-17-10-13(22)16(30(32)33)8-12(17)9-18-26-7-6-19(27-18)29-15-5-3-2-4-14(15)28(20(29)31)11-21(23,24)25;14-12-18-6-5-10(19-12)20-7-21(11(22)13(15,16)17)9-4-2-1-3-8(9)20;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-3-5(7)9-6(8)4-2;1-6-4-5-7(2)3;2-1(3)4/h5-10,13,15H,11-12,14,16H2,1-4H3;5-10,13,15H,11-12,14,16,30H2,1-4H3;2-8,10H,9,11H2,1H3;1-6H,7H2;2-3H,9H2,1H3;3-4H,1-2H2;6H,4-5H2,1-3H3;1H.

What are the key properties of 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2428.98 g/mol, XLogP of 17.41, 33 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;chloroform;1-[3-(2-chloropyrimidin-4-yl)-2H-benzimidazol-1-yl]-2,2,2-trifluoroethanone;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 159098512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).