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

C97H109Cl2F2N27O15 — CID 158609157

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

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 158609157) has the molecular formula C97H109Cl2F2N27O15 and a molecular weight of 2002.01 g/mol. Its IUPAC name is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;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-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 158609157
• Molecular Formula: C97H109Cl2F2N27O15
• Molecular Weight: 2002.01 g/mol
• Exact Mass: 1999.79
• IUPAC Name: 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)Cl.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.Cn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21
• InChI: InChI=1S/C25H29N7O4.C25H31N7O2.C20H16FN5O4.C12H9ClN4O.C7H7FN2O3.C5H14N2.C3H3ClO/c1-28(2)12-13-29(3)20-16-22(36-5)17(14-21(20)32(34)35)15-23-26-11-10-24(27-23)31-19-9-7-6-8-18(19)30(4)25(31)33;1-29(2)12-13-30(3)21-16-22(34-5)17(14-18(21)26)15-23-27-11-10-24(28-23)32-20-9-7-6-8-19(20)31(4)25(32)33;1-24-14-5-3-4-6-15(14)25(20(24)27)19-7-8-22-18(23-19)10-12-9-16(26(28)29)13(21)11-17(12)30-2;1-16-8-4-2-3-5-9(8)17(12(16)18)10-6-7-14-11(13)15-10;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/h6-11,14,16H,12-13,15H2,1-5H3;6-11,14,16H,12-13,15,26H2,1-5H3;3-9,11H,10H2,1-2H3;2-7H,1H3;2-3H,9H2,1H3;6H,4-5H2,1-3H3;2H,1H2
• InChIKey: HWPOOQCMPZXZNF-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 474.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.01
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

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 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;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-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 158609157) is 1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;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-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;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-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)Cl.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(-n2c(=O)n(C)c3ccccc32)n1.Cn1c(=O)n(-c2ccnc(Cl)n2)c2ccccc21.

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

The InChIKey is HWPOOQCMPZXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4.C25H31N7O2.C20H16FN5O4.C12H9ClN4O.C7H7FN2O3.C5H14N2.C3H3ClO/c1-28(2)12-13-29(3)20-16-22(36-5)17(14-21(20)32(34)35)15-23-26-11-10-24(27-23)31-19-9-7-6-8-18(19)30(4)25(31)33;1-29(2)12-13-30(3)21-16-22(34-5)17(14-18(21)26)15-23-27-11-10-24(28-23)32-20-9-7-6-8-19(20)31(4)25(32)33;1-24-14-5-3-4-6-15(14)25(20(24)27)19-7-8-22-18(23-19)10-12-9-16(26(28)29)13(21)11-17(12)30-2;1-16-8-4-2-3-5-9(8)17(12(16)18)10-6-7-14-11(13)15-10;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/h6-11,14,16H,12-13,15H2,1-5H3;6-11,14,16H,12-13,15,26H2,1-5H3;3-9,11H,10H2,1-2H3;2-7H,1H3;2-3H,9H2,1H3;6H,4-5H2,1-3H3;2H,1H2.

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

1-[2-[[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2002.01 g/mol, XLogP of 11.49, 29 rotatable bonds, 3 hydrogen bond donors, and 39 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-methylbenzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-fluoro-2-methoxy-5-nitroaniline;1-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-3-methylbenzimidazol-2-one;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 158609157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).