6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate

C96H97Cl2F12IN17O8P — CID 163776318

About 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate

6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate (PubChem CID 163776318) has the molecular formula C96H97Cl2F12IN17O8P and a molecular weight of 2073.70 g/mol. Its IUPAC name is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate.

Molecular Properties

• Compound Name: 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate
• PubChem CID: 163776318
• Molecular Formula: C96H97Cl2F12IN17O8P
• Molecular Weight: 2073.70 g/mol
• Exact Mass: 2071.57
• IUPAC Name: 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate
• SMILES: C.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1.N#Cc1ccc(I)cc1.NCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.O.P.[C-]#[N+]c1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1
• InChI: InChI=1S/C29H27ClF3N5O2.C19H16F3N3O.C19H20F3N3O.C12H13F3N2O.C9H8ClN3O2.C7H4IN.CH4.H2O.H3P/c1-2-24-26(38-14-20(30)13-34-27(38)35-24)25(39)12-5-19-3-6-21(7-4-19)36-15-28(16-36)17-37(18-28)22-8-10-23(11-9-22)40-29(31,32)33;1-23-14-2-4-15(5-3-14)24-10-18(11-24)12-25(13-18)16-6-8-17(9-7-16)26-19(20,21)22;20-19(21,22)26-17-7-5-16(6-8-17)25-12-18(13-25)10-24(11-18)15-3-1-14(9-23)2-4-15;13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;;;/h3-4,6-11,13-14H,2,5,12,15-18H2,1H3;2-9H,10-13H2;1-8H,9-13,23H2;1-4,16H,5-8H2;3-4H,2H2,1H3,(H,14,15);1-4H;1H4;1H2;1H3
• InChIKey: WCNNUHGEVKEVDK-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 272.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.70
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate?

The IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate (CID 163776318) is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate.

What is the SMILES notation for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate?

The canonical SMILES for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate is C.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1.N#Cc1ccc(I)cc1.NCc1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.O.P.[C-]#[N+]c1ccc(N2CC3(C2)CN(c2ccc(OC(F)(F)F)cc2)C3)cc1.

What is the InChIKey of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate?

The InChIKey is WCNNUHGEVKEVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2.C19H16F3N3O.C19H20F3N3O.C12H13F3N2O.C9H8ClN3O2.C7H4IN.CH4.H2O.H3P/c1-2-24-26(38-14-20(30)13-34-27(38)35-24)25(39)12-5-19-3-6-21(7-4-19)36-15-28(16-36)17-37(18-28)22-8-10-23(11-9-22)40-29(31,32)33;1-23-14-2-4-15(5-3-14)24-10-18(11-24)12-25(13-18)16-6-8-17(9-7-16)26-19(20,21)22;20-19(21,22)26-17-7-5-16(6-8-17)25-12-18(13-25)10-24(11-18)15-3-1-14(9-23)2-4-15;13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;8-7-3-1-6(5-9)2-4-7;;;/h3-4,6-11,13-14H,2,5,12,15-18H2,1H3;2-9H,10-13H2;1-8H,9-13,23H2;1-4,16H,5-8H2;3-4H,2H2,1H3,(H,14,15);1-4H;1H4;1H2;1H3.

What are the key properties of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate?

6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate has a molecular weight of 2073.70 g/mol, XLogP of 19.49, 19 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]propan-1-one;4-iodobenzonitrile;6-(4-isocyanophenyl)-2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;methane;phosphane;2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane;[4-[2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]methanamine;hydrate is sourced from PubChem (CID 163776318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).