6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten

C97H104Cl2IN13O3W — CID 158746545

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten

6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten (PubChem CID 158746545) has the molecular formula C97H104Cl2IN13O3W and a molecular weight of 1881.64 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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten.

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten
• PubChem CID: 158746545
• Molecular Formula: C97H104Cl2IN13O3W
• Molecular Weight: 1881.64 g/mol
• Exact Mass: 1879.63
• 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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten
• SMILES: C.C.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.[C-]#[N+]c1ccc(I)cc1.[C-]#[N+]c1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.[W].c1ccc(C2CC3(CNC3)C2)cc1
• InChI: InChI=1S/C29H29ClN4O.C19H18N2.C19H22N2.C12H15N.C9H8ClN3O2.C7H4IN.2CH4.W/c1-2-25-27(34-17-23(30)16-31-28(34)32-25)26(35)13-10-20-8-11-24(12-9-20)33-18-29(19-33)14-22(15-29)21-6-4-3-5-7-21;1-20-17-7-9-18(10-8-17)21-13-19(14-21)11-16(12-19)15-5-3-2-4-6-15;20-12-15-6-8-18(9-7-15)21-13-19(14-21)10-17(11-19)16-4-2-1-3-5-16;1-2-4-10(5-3-1)11-6-12(7-11)8-13-9-12;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;1-9-7-4-2-6(8)3-5-7;;;/h3-9,11-12,16-17,22H,2,10,13-15,18-19H2,1H3;2-10,16H,11-14H2;1-9,17H,10-14,20H2;1-5,11,13H,6-9H2;3-4H,2H2,1H3,(H,14,15);2-5H;2*1H4
• InChIKey: IMYOKYLFDYWDQC-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 171.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.64
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten?

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten (CID 158746545) 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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten.

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten?

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten is C.C.CCc1nc2ncc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.[C-]#[N+]c1ccc(I)cc1.[C-]#[N+]c1ccc(N2CC3(CC(c4ccccc4)C3)C2)cc1.[W].c1ccc(C2CC3(CNC3)C2)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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten?

The InChIKey is IMYOKYLFDYWDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O.C19H18N2.C19H22N2.C12H15N.C9H8ClN3O2.C7H4IN.2CH4.W/c1-2-25-27(34-17-23(30)16-31-28(34)32-25)26(35)13-10-20-8-11-24(12-9-20)33-18-29(19-33)14-22(15-29)21-6-4-3-5-7-21;1-20-17-7-9-18(10-8-17)21-13-19(14-21)11-16(12-19)15-5-3-2-4-6-15;20-12-15-6-8-18(9-7-15)21-13-19(14-21)10-17(11-19)16-4-2-1-3-5-16;1-2-4-10(5-3-1)11-6-12(7-11)8-13-9-12;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6;1-9-7-4-2-6(8)3-5-7;;;/h3-9,11-12,16-17,22H,2,10,13-15,18-19H2,1H3;2-10,16H,11-14H2;1-9,17H,10-14,20H2;1-5,11,13H,6-9H2;3-4H,2H2,1H3,(H,14,15);2-5H;2*1H4;.

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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten?

6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-3-[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten has a molecular weight of 1881.64 g/mol, XLogP of 22.20, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]propan-1-one;1-iodo-4-isocyanobenzene;2-(4-isocyanophenyl)-6-phenyl-2-azaspiro[3.3]heptane;methane;6-phenyl-2-azaspiro[3.3]heptane;[4-(6-phenyl-2-azaspiro[3.3]heptan-2-yl)phenyl]methanamine;tungsten is sourced from PubChem (CID 158746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).