5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine

C119H172N26O11 — CID 157144835

About 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine

5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine (PubChem CID 157144835) has the molecular formula C119H172N26O11 and a molecular weight of 2142.86 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine
• PubChem CID: 157144835
• Molecular Formula: C119H172N26O11
• Molecular Weight: 2142.86 g/mol
• Exact Mass: 2141.37
• IUPAC Name: 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine
• SMILES: C#Cc1ccnc(OCCC(C)(C)C)n1.C#Cc1cnc(OCCC(C)(C)C)nc1.CC(C)(C)CC(=O)N1CCN(c2ncccn2)CC1.CC(C)(C)CC(C)(C)COc1ncccn1.CC(C)(C)CCOc1nccc(-c2noc(C3CC3)n2)n1.CC(C)(C)CCOc1ncccn1.CC(C)(C)Cc1noc(-c2ccccn2)n1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(c1nc(-c2ncccn2)no1)C(C)(C)C
• InChI: InChI=1S/C15H20N4O2.C14H22N4O.C13H22N2O.C12H16N4O.C12H15N3O.2C12H16N2O.C10H16N2O.C10H15NO.C9H14N2O/c1-15(2,3)7-9-20-14-16-8-6-11(17-14)12-18-13(21-19-12)10-4-5-10;1-14(2,3)11-12(19)17-7-9-18(10-8-17)13-15-5-4-6-16-13;1-12(2,3)9-13(4,5)10-16-11-14-7-6-8-15-11;1-8(12(2,3)4)11-15-10(16-17-11)9-13-6-5-7-14-9;1-12(2,3)8-10-14-11(16-15-10)9-6-4-5-7-13-9;1-5-10-6-8-13-11(14-10)15-9-7-12(2,3)4;1-5-10-8-13-11(14-9-10)15-7-6-12(2,3)4;1-10(2,3)5-8-13-9-11-6-4-7-12-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-9(2,3)12-7-8-10-5-4-6-11-8/h6,8,10H,4-5,7,9H2,1-3H3;4-6H,7-11H2,1-3H3;6-8H,9-10H2,1-5H3;5-8H,1-4H3;4-7H,8H2,1-3H3;1,6,8H,7,9H2,2-4H3;1,8-9H,6-7H2,2-4H3;4,6-7H,5,8H2,1-3H3;4-7H,8H2,1-3H3;4-6H,7H2,1-3H3
• InChIKey: AKOYCKHJAZQECK-UHFFFAOYSA-N
• XLogP: 24.52
• TPSA: 436.94 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.86
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The IUPAC name of 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine (CID 157144835) is 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine.

What is the SMILES notation for 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The canonical SMILES for 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine is C#Cc1ccnc(OCCC(C)(C)C)n1.C#Cc1cnc(OCCC(C)(C)C)nc1.CC(C)(C)CC(=O)N1CCN(c2ncccn2)CC1.CC(C)(C)CC(C)(C)COc1ncccn1.CC(C)(C)CCOc1nccc(-c2noc(C3CC3)n2)n1.CC(C)(C)CCOc1ncccn1.CC(C)(C)Cc1noc(-c2ccccn2)n1.CC(C)(C)OCc1cccnc1.CC(C)(C)OCc1ncccn1.CC(c1nc(-c2ncccn2)no1)C(C)(C)C.

What is the InChIKey of 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

The InChIKey is AKOYCKHJAZQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C14H22N4O.C13H22N2O.C12H16N4O.C12H15N3O.2C12H16N2O.C10H16N2O.C10H15NO.C9H14N2O/c1-15(2,3)7-9-20-14-16-8-6-11(17-14)12-18-13(21-19-12)10-4-5-10;1-14(2,3)11-12(19)17-7-9-18(10-8-17)13-15-5-4-6-16-13;1-12(2,3)9-13(4,5)10-16-11-14-7-6-8-15-11;1-8(12(2,3)4)11-15-10(16-17-11)9-13-6-5-7-14-9;1-12(2,3)8-10-14-11(16-15-10)9-6-4-5-7-13-9;1-5-10-6-8-13-11(14-10)15-9-7-12(2,3)4;1-5-10-8-13-11(14-9-10)15-7-6-12(2,3)4;1-10(2,3)5-8-13-9-11-6-4-7-12-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-9(2,3)12-7-8-10-5-4-6-11-8/h6,8,10H,4-5,7,9H2,1-3H3;4-6H,7-11H2,1-3H3;6-8H,9-10H2,1-5H3;5-8H,1-4H3;4-7H,8H2,1-3H3;1,6,8H,7,9H2,2-4H3;1,8-9H,6-7H2,2-4H3;4,6-7H,5,8H2,1-3H3;4-7H,8H2,1-3H3;4-6H,7H2,1-3H3.

What are the key properties of 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine?

5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine has a molecular weight of 2142.86 g/mol, XLogP of 24.52, 28 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[2-(3,3-dimethylbutoxy)pyrimidin-4-yl]-1,2,4-oxadiazole;5-(3,3-dimethylbutan-2-yl)-3-pyrimidin-2-yl-1,2,4-oxadiazole;2-(3,3-dimethylbutoxy)-4-ethynylpyrimidine;2-(3,3-dimethylbutoxy)-5-ethynylpyrimidine;2-(3,3-dimethylbutoxy)pyrimidine;3-(2,2-dimethylpropyl)-5-pyridin-2-yl-1,2,4-oxadiazole;3,3-dimethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;2-[(2-methylpropan-2-yl)oxymethyl]pyrimidine;2-(2,2,4,4-tetramethylpentoxy)pyrimidine is sourced from PubChem (CID 157144835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).