4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

C76H95BCl5F3IN17O18S2 — CID 159726496

About 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine

4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 159726496) has the molecular formula C76H95BCl5F3IN17O18S2 and a molecular weight of 1970.81 g/mol. Its IUPAC name is 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 159726496
• Molecular Formula: C76H95BCl5F3IN17O18S2
• Molecular Weight: 1970.81 g/mol
• Exact Mass: 1967.40
• IUPAC Name: 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• SMILES: CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.CCOC(=O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)CC1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)OC(=O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.O=C(I)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.O=C(O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C14H18ClN3O3.C13H16ClN3O5S.C13H18ClN3O3S.C12H16BF3N2O2.C12H13ClIN3O2.C12H14ClN3O3/c1-2-21-12(19)14(3-4-14)10-9-11(15)17-13(16-10)18-5-7-20-8-6-18;1-23(19,20)22-11(18)13(2-3-13)9-8-10(14)16-12(15-9)17-4-6-21-7-5-17;1-21(18,19)9-13(2-3-13)10-8-11(14)16-12(15-10)17-4-6-20-7-5-17;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;13-9-7-8(12(1-2-12)10(14)18)15-11(16-9)17-3-5-19-6-4-17;13-9-7-8(12(1-2-12)10(17)18)14-11(15-9)16-3-5-19-6-4-16/h9H,2-8H2,1H3;8H,2-7H2,1H3;8H,2-7,9H2,1H3;5-6H,1-4H3,(H2,17,18);7H,1-6H2;7H,1-6H2,(H,17,18)
• InChIKey: NARUUVTXJRKNGZ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 423.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.81
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 159726496) is 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is CC1(C)OB(c2cnc(N)cc2C(F)(F)F)OC1(C)C.CCOC(=O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)CC1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.CS(=O)(=O)OC(=O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.O=C(I)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.O=C(O)C1(c2cc(Cl)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is NARUUVTXJRKNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3.C13H16ClN3O5S.C13H18ClN3O3S.C12H16BF3N2O2.C12H13ClIN3O2.C12H14ClN3O3/c1-2-21-12(19)14(3-4-14)10-9-11(15)17-13(16-10)18-5-7-20-8-6-18;1-23(19,20)22-11(18)13(2-3-13)9-8-10(14)16-12(15-9)17-4-6-21-7-5-17;1-21(18,19)9-13(2-3-13)10-8-11(14)16-12(15-10)17-4-6-20-7-5-17;1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16;13-9-7-8(12(1-2-12)10(14)18)15-11(16-9)17-3-5-19-6-4-17;13-9-7-8(12(1-2-12)10(17)18)14-11(15-9)16-3-5-19-6-4-16/h9H,2-8H2,1H3;8H,2-7H2,1H3;8H,2-7,9H2,1H3;5-6H,1-4H3,(H2,17,18);7H,1-6H2;7H,1-6H2,(H,17,18).

What are the key properties of 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine?

4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1970.81 g/mol, XLogP of 8.13, 19 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-[1-(methylsulfonylmethyl)cyclopropyl]pyrimidin-2-yl]morpholine;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carbonyl iodide;1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylic acid;ethyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;methylsulfonyl 1-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)cyclopropane-1-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 159726496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).