2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine

C₈₆H₁₃₃F₃N₂₀O₅S₃ — CID 158051335

About 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine

2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine (PubChem CID 158051335) has the molecular formula C₈₆H₁₃₃F₃N₂₀O₅S₃ and a molecular weight of 1680.34 g/mol. Its IUPAC name is 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine.

Molecular Properties

• Compound Name: 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine
• PubChem CID: 158051335
• Molecular Formula: C₈₆H₁₃₃F₃N₂₀O₅S₃
• Molecular Weight: 1680.34 g/mol
• Exact Mass: 1678.99
• IUPAC Name: 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine
• SMILES: CC(C)c1cc(C(=O)N2CCOCC2)n(C)n1.CC(C)c1cc(C2COC2)[nH]n1.CC(C)c1ccc(C(F)(F)F)nn1.CC(C)c1ccnc(C2CC2)n1.CC(C)c1cn(C)cn1.CC(C)c1cn(C)nn1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)ns1.Cc1cc(C(C)C)sn1.Cc1cnc(C(C)C)o1.Cc1nnc(C(C)C)s1
• InChI: InChI=1S/C12H19N3O2.C10H14N2.C9H14N2O.C8H9F3N2.C7H12N2.2C7H11NO.2C7H11NS.C6H11N3.C6H10N2S/c1-9(2)10-8-11(14(3)13-10)12(16)15-4-6-17-7-5-15;1-7(2)9-5-6-11-10(12-9)8-3-4-8;1-6(2)8-3-9(11-10-8)7-4-12-5-7;1-5(2)6-3-4-7(13-12-6)8(9,10)11;1-6(2)7-4-9(3)5-8-7;1-5(2)7-8-4-6(3)9-7;2*1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-5(2)6-4-9(3)8-7-6;1-4(2)6-8-7-5(3)9-6/h8-9H,4-7H2,1-3H3;5-8H,3-4H2,1-2H3;3,6-7H,4-5H2,1-2H3,(H,10,11);3-5H,1-2H3;4-6H,1-3H3;5*4-5H,1-3H3;4H,1-3H3
• InChIKey: FJNFZWKZUMBBOX-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 288.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.34
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine?

The IUPAC name of 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine (CID 158051335) is 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine.

What is the SMILES notation for 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine?

The canonical SMILES for 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine is CC(C)c1cc(C(=O)N2CCOCC2)n(C)n1.CC(C)c1cc(C2COC2)[nH]n1.CC(C)c1ccc(C(F)(F)F)nn1.CC(C)c1ccnc(C2CC2)n1.CC(C)c1cn(C)cn1.CC(C)c1cn(C)nn1.Cc1cc(C(C)C)no1.Cc1cc(C(C)C)ns1.Cc1cc(C(C)C)sn1.Cc1cnc(C(C)C)o1.Cc1nnc(C(C)C)s1.

What is the InChIKey of 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine?

The InChIKey is FJNFZWKZUMBBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.C10H14N2.C9H14N2O.C8H9F3N2.C7H12N2.2C7H11NO.2C7H11NS.C6H11N3.C6H10N2S/c1-9(2)10-8-11(14(3)13-10)12(16)15-4-6-17-7-5-15;1-7(2)9-5-6-11-10(12-9)8-3-4-8;1-6(2)8-3-9(11-10-8)7-4-12-5-7;1-5(2)6-3-4-7(13-12-6)8(9,10)11;1-6(2)7-4-9(3)5-8-7;1-5(2)7-8-4-6(3)9-7;2*1-5(2)7-4-6(3)9-8-7;1-5(2)7-4-6(3)8-9-7;1-5(2)6-4-9(3)8-7-6;1-4(2)6-8-7-5(3)9-6/h8-9H,4-7H2,1-3H3;5-8H,3-4H2,1-2H3;3,6-7H,4-5H2,1-2H3,(H,10,11);3-5H,1-2H3;4-6H,1-3H3;5*4-5H,1-3H3;4H,1-3H3.

What are the key properties of 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine?

2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine has a molecular weight of 1680.34 g/mol, XLogP of 21.57, 14 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-4-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylimidazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;(1-methyl-3-propan-2-ylpyrazol-5-yl)-morpholin-4-ylmethanone;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-3-propan-2-yl-1,2-thiazole;1-methyl-4-propan-2-yltriazole;5-(oxetan-3-yl)-3-propan-2-yl-1H-pyrazole;3-propan-2-yl-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 158051335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158051335 — identifiers, structure, computed properties (public domain)

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