6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride

C131H182Cl2N32O15 — CID 157240748

About 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride

6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (PubChem CID 157240748) has the molecular formula C131H182Cl2N32O15 and a molecular weight of 2516.01 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• PubChem CID: 157240748
• Molecular Formula: C131H182Cl2N32O15
• Molecular Weight: 2516.01 g/mol
• Exact Mass: 2513.38
• IUPAC Name: 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(OC(C)(C)C)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(OC(C)(C)C)c3nc(C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cc(OC(C)(C)C)c3nc(C)n(C(C)C)c3c2)n1.Cc1nc2c(OC(C)(C)C)cc(-c3ccnc(Cl)n3)cc2n1C(C)C
• InChI: InChI=1S/C34H46N8O3.C31H42N8O4.C31H44N8O2.C19H23ClN4O.C12H20N4O3.C3H3ClO.CH4O/c1-12-31(43)37-25-19-26(29(44-11)20-27(25)41(10)16-15-40(8)9)39-33-35-14-13-24(38-33)23-17-28-32(30(18-23)45-34(5,6)7)36-22(4)42(28)21(2)3;1-19(2)38-20(3)33-29-26(38)15-21(16-28(29)43-31(4,5)6)22-11-12-32-30(34-22)35-23-17-25(39(40)41)24(18-27(23)42-10)37(9)14-13-36(7)8;1-19(2)39-20(3)34-29-26(39)15-21(16-28(29)41-31(4,5)6)23-11-12-33-30(35-23)36-24-17-22(32)25(18-27(24)40-10)38(9)14-13-37(7)8;1-11(2)24-12(3)22-17-15(24)9-13(10-16(17)25-19(4,5)6)14-7-8-21-18(20)23-14;1-14(2)5-6-15(3)10-8-12(19-4)9(13)7-11(10)16(17)18;1-2-3(4)5;1-2/h12-14,17-21H,1,15-16H2,2-11H3,(H,37,43)(H,35,38,39);11-12,15-19H,13-14H2,1-10H3,(H,32,34,35);11-12,15-19H,13-14,32H2,1-10H3,(H,33,35,36);7-11H,1-6H3;7-8H,5-6,13H2,1-4H3;2H,1H2;2H,1H3
• InChIKey: AVEKDWDTAPYERL-UHFFFAOYSA-N
• XLogP: 25.49
• TPSA: 514.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 43
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.01
LogP ≤ 5	25.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

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 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The IUPAC name of 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride (CID 157240748) is 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride.

What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2nccc(-c3cc(OC(C)(C)C)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.CO.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cc(OC(C)(C)C)c3nc(C)n(C(C)C)c3c2)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cc(OC(C)(C)C)c3nc(C)n(C(C)C)c3c2)n1.Cc1nc2c(OC(C)(C)C)cc(-c3ccnc(Cl)n3)cc2n1C(C)C.

What is the InChIKey of 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

The InChIKey is AVEKDWDTAPYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O3.C31H42N8O4.C31H44N8O2.C19H23ClN4O.C12H20N4O3.C3H3ClO.CH4O/c1-12-31(43)37-25-19-26(29(44-11)20-27(25)41(10)16-15-40(8)9)39-33-35-14-13-24(38-33)23-17-28-32(30(18-23)45-34(5,6)7)36-22(4)42(28)21(2)3;1-19(2)38-20(3)33-29-26(38)15-21(16-28(29)43-31(4,5)6)22-11-12-32-30(34-22)35-23-17-25(39(40)41)24(18-27(23)42-10)37(9)14-13-36(7)8;1-19(2)39-20(3)34-29-26(39)15-21(16-28(29)41-31(4,5)6)23-11-12-33-30(35-23)36-24-17-22(32)25(18-27(24)40-10)38(9)14-13-37(7)8;1-11(2)24-12(3)22-17-15(24)9-13(10-16(17)25-19(4,5)6)14-7-8-21-18(20)23-14;1-14(2)5-6-15(3)10-8-12(19-4)9(13)7-11(10)16(17)18;1-2-3(4)5;1-2/h12-14,17-21H,1,15-16H2,2-11H3,(H,37,43)(H,35,38,39);11-12,15-19H,13-14H2,1-10H3,(H,32,34,35);11-12,15-19H,13-14,32H2,1-10H3,(H,33,35,36);7-11H,1-6H3;7-8H,5-6,13H2,1-4H3;2H,1H2;2H,1H3.

What are the key properties of 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride?

6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride has a molecular weight of 2516.01 g/mol, XLogP of 25.49, 43 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloropyrimidin-4-yl)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylbenzimidazole;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 157240748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).