acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

C133H159Cl2F2N35O21S — CID 160524051

About acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 160524051) has the molecular formula C133H159Cl2F2N35O21S and a molecular weight of 2724.93 g/mol. Its IUPAC name is acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 160524051
• Molecular Formula: C133H159Cl2F2N35O21S
• Molecular Weight: 2724.93 g/mol
• Exact Mass: 2722.15
• IUPAC Name: acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(CC)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CCn1c(=O)n(-c2ccnc(Cc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(F)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.CS(=O)(=O)O
• InChI: InChI=1S/C29H35N7O3.C26H31N7O4.C26H33N7O2.C21H18FN5O4.C13H11ClN4O.C7H7FN2O3.C5H14N2.C3H3ClO.C2H3N.CH4O3S/c1-7-28(37)31-21-17-20(25(39-6)19-24(21)34(5)16-15-33(3)4)18-26-30-14-13-27(32-26)36-23-12-10-9-11-22(23)35(8-2)29(36)38;1-6-31-19-9-7-8-10-20(19)32(26(31)34)25-11-12-27-24(28-25)16-18-15-22(33(35)36)21(17-23(18)37-5)30(4)14-13-29(2)3;1-6-32-20-9-7-8-10-21(20)33(26(32)34)25-11-12-28-24(29-25)16-18-15-19(27)22(17-23(18)35-5)31(4)14-13-30(2)3;1-3-25-15-6-4-5-7-16(15)26(21(25)28)20-8-9-23-19(24-20)11-13-10-17(27(29)30)14(22)12-18(13)31-2;1-2-17-9-5-3-4-6-10(9)18(13(17)19)11-7-8-15-12(14)16-11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-6-4-5-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4/h7,9-14,17,19H,1,8,15-16,18H2,2-6H3,(H,31,37);7-12,15,17H,6,13-14,16H2,1-5H3;7-12,15,17H,6,13-14,16,27H2,1-5H3;4-10,12H,3,11H2,1-2H3;3-8H,2H2,1H3;2-3H,9H2,1H3;6H,4-5H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4)
• InChIKey: VYROUAFBSYGADB-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 650.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 51
• Rotatable Bonds: 44
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.93
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 160524051) is acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)Cl.C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(CC)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.CC#N.CCn1c(=O)n(-c2ccnc(Cc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(F)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cc3cc([N+](=O)[O-])c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.CCn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.CS(=O)(=O)O.

What is the InChIKey of acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is VYROUAFBSYGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3.C26H31N7O4.C26H33N7O2.C21H18FN5O4.C13H11ClN4O.C7H7FN2O3.C5H14N2.C3H3ClO.C2H3N.CH4O3S/c1-7-28(37)31-21-17-20(25(39-6)19-24(21)34(5)16-15-33(3)4)18-26-30-14-13-27(32-26)36-23-12-10-9-11-22(23)35(8-2)29(36)38;1-6-31-19-9-7-8-10-20(19)32(26(31)34)25-11-12-27-24(28-25)16-18-15-22(33(35)36)21(17-23(18)37-5)30(4)14-13-29(2)3;1-6-32-20-9-7-8-10-21(20)33(26(32)34)25-11-12-28-24(29-25)16-18-15-19(27)22(17-23(18)35-5)31(4)14-13-30(2)3;1-3-25-15-6-4-5-7-16(15)26(21(25)28)20-8-9-23-19(24-20)11-13-10-17(27(29)30)14(22)12-18(13)31-2;1-2-17-9-5-3-4-6-10(9)18(13(17)19)11-7-8-15-12(14)16-11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-6-4-5-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4/h7,9-14,17,19H,1,8,15-16,18H2,2-6H3,(H,31,37);7-12,15,17H,6,13-14,16H2,1-5H3;7-12,15,17H,6,13-14,16,27H2,1-5H3;4-10,12H,3,11H2,1-2H3;3-8H,2H2,1H3;2-3H,9H2,1H3;6H,4-5H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4).

What are the key properties of acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2724.93 g/mol, XLogP of 16.78, 44 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-ethylbenzimidazol-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3-ethyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-4-methoxyphenyl]prop-2-enamide;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-ethylbenzimidazol-2-one;1-ethyl-3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]benzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;methanesulfonic acid;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 160524051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).