acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate

C107H125Cl5F6N26O17S3 — CID 162115019

About acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate

acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate (PubChem CID 162115019) has the molecular formula C107H125Cl5F6N26O17S3 and a molecular weight of 2434.80 g/mol. Its IUPAC name is acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate.

Molecular Properties

• Compound Name: acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate
• PubChem CID: 162115019
• Molecular Formula: C107H125Cl5F6N26O17S3
• Molecular Weight: 2434.80 g/mol
• Exact Mass: 2430.72
• IUPAC Name: acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate
• SMILES: CC(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)(OCC)OCC.Cc1ccc(F)cc1N.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(Cl)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1.Cc1ccc(Nc2nc(N)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1.Cc1nc(Cl)cc(-n2c(C)nc3ccc(F)cc32)n1.Cc1nc(Cl)cc(Cl)n1.Cc1nc(Cl)cc(Nc2cc(F)ccc2N)n1.N.Nc1ccc(F)cc1N.O.O=S=O.O=S=O.O=S=O
• InChI: InChI=1S/C19H15ClFN5.C19H17FN6.C13H10ClFN4.C11H10ClFN4.C10H18O5.C8H18O3.C7H8FN.C7H9N.C6H7FN2.C5H4Cl2N2.C2H4O2.H3N.3O2S.H2O/c1-11-3-6-14(7-4-11)23-19-24-17(20)10-18(25-19)26-12(2)22-15-8-5-13(21)9-16(15)26;1-11-3-6-14(7-4-11)23-19-24-17(21)10-18(25-19)26-12(2)22-15-8-5-13(20)9-16(15)26;1-7-16-12(14)6-13(17-7)19-8(2)18-10-4-3-9(15)5-11(10)19;1-6-15-10(12)5-11(16-6)17-9-4-7(13)2-3-8(9)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-9-8(4,10-6-2)11-7-3;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;7-4-1-2-5(8)6(9)3-4;1-3-8-4(6)2-5(7)9-3;1-2(3)4;;3*1-3-2;/h3-10H,1-2H3,(H,23,24,25);3-10H,1-2H3,(H3,21,23,24,25);3-6H,1-2H3;2-5H,14H2,1H3,(H,15,16,17);1-6H3;5-7H2,1-4H3;2-4H,9H2,1H3;2-5H,8H2,1H3;1-3H,8-9H2;2H,1H3;1H3,(H,3,4);1H3;;;;1H2
• InChIKey: YWUWJWURVOIGGM-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 670.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 15
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.80
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate?

The IUPAC name of acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate (CID 162115019) is acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate.

What is the SMILES notation for acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate?

The canonical SMILES for acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate is CC(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)(OCC)OCC.Cc1ccc(F)cc1N.Cc1ccc(N)cc1.Cc1ccc(Nc2nc(Cl)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1.Cc1ccc(Nc2nc(N)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1.Cc1nc(Cl)cc(-n2c(C)nc3ccc(F)cc32)n1.Cc1nc(Cl)cc(Cl)n1.Cc1nc(Cl)cc(Nc2cc(F)ccc2N)n1.N.Nc1ccc(F)cc1N.O.O=S=O.O=S=O.O=S=O.

What is the InChIKey of acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate?

The InChIKey is YWUWJWURVOIGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5.C19H17FN6.C13H10ClFN4.C11H10ClFN4.C10H18O5.C8H18O3.C7H8FN.C7H9N.C6H7FN2.C5H4Cl2N2.C2H4O2.H3N.3O2S.H2O/c1-11-3-6-14(7-4-11)23-19-24-17(20)10-18(25-19)26-12(2)22-15-8-5-13(21)9-16(15)26;1-11-3-6-14(7-4-11)23-19-24-17(21)10-18(25-19)26-12(2)22-15-8-5-13(20)9-16(15)26;1-7-16-12(14)6-13(17-7)19-8(2)18-10-4-3-9(15)5-11(10)19;1-6-15-10(12)5-11(16-6)17-9-4-7(13)2-3-8(9)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-9-8(4,10-6-2)11-7-3;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;7-4-1-2-5(8)6(9)3-4;1-3-8-4(6)2-5(7)9-3;1-2(3)4;;3*1-3-2;/h3-10H,1-2H3,(H,23,24,25);3-10H,1-2H3,(H3,21,23,24,25);3-6H,1-2H3;2-5H,14H2,1H3,(H,15,16,17);1-6H3;5-7H2,1-4H3;2-4H,9H2,1H3;2-5H,8H2,1H3;1-3H,8-9H2;2H,1H3;1H3,(H,3,4);1H3;;;;1H2.

What are the key properties of acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate?

acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate has a molecular weight of 2434.80 g/mol, XLogP of 23.43, 15 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-chloro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(6-chloro-2-methylpyrimidin-4-yl)-4-fluorobenzene-1,2-diamine;1-(6-chloro-2-methylpyrimidin-4-yl)-6-fluoro-2-methylbenzimidazole;4,6-dichloro-2-methylpyrimidine;4-fluorobenzene-1,2-diamine;5-fluoro-2-methylaniline;6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine;4-methylaniline;tris(sulfur dioxide);1,1,1-triethoxyethane;hydrate is sourced from PubChem (CID 162115019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).