4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene

C99H146ClN9O5 — CID 160701325

About 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene

4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene (PubChem CID 160701325) has the molecular formula C99H146ClN9O5 and a molecular weight of 1577.77 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene.

Molecular Properties

• Compound Name: 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene
• PubChem CID: 160701325
• Molecular Formula: C99H146ClN9O5
• Molecular Weight: 1577.77 g/mol
• Exact Mass: 1576.11
• IUPAC Name: 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene
• SMILES: CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1nc(N2CCCCC2)ncc1Cl.CC(C)COC(C)C(C)(C)C.CC(Oc1cccc(C#N)c1)C(C)(C)C.CC(Oc1ccccc1C#N)C(C)(C)C.CCn1nnc2cc(C(C)(C)C)ccc21.COc1ccc2c(ccn2CC(C)(C)C)c1.Cc1ccc(CC(C)(C)C)cc1
• InChI: InChI=1S/C14H19NO.C13H20ClN3.2C13H17NO.C12H17N3.C12H16O.C12H18.C10H22O/c1-14(2,3)10-15-8-7-11-9-12(16-4)5-6-13(11)15;1-13(2,3)11-10(14)9-15-12(16-11)17-7-5-4-6-8-17;1-10(13(2,3)4)15-12-7-5-6-11(8-12)9-14;1-10(13(2,3)4)15-12-8-6-5-7-11(12)9-14;1-5-15-11-7-6-9(12(2,3)4)8-10(11)13-14-15;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10-5-7-11(8-6-10)9-12(2,3)4;1-8(2)7-11-9(3)10(4,5)6/h5-9H,10H2,1-4H3;9H,4-8H2,1-3H3;2*5-8,10H,1-4H3;6-8H,5H2,1-4H3;4-7,11H,8H2,1-3H3;5-8H,9H2,1-4H3;8-9H,7H2,1-6H3
• InChIKey: RQQPTNGESYBRCC-UHFFFAOYSA-N
• XLogP: 26.32
• TPSA: 158.39 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.77
LogP ≤ 5	26.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene?

The IUPAC name of 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene (CID 160701325) is 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene.

What is the SMILES notation for 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene?

The canonical SMILES for 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene is CC(C)(C)C1Cc2ccccc2O1.CC(C)(C)c1nc(N2CCCCC2)ncc1Cl.CC(C)COC(C)C(C)(C)C.CC(Oc1cccc(C#N)c1)C(C)(C)C.CC(Oc1ccccc1C#N)C(C)(C)C.CCn1nnc2cc(C(C)(C)C)ccc21.COc1ccc2c(ccn2CC(C)(C)C)c1.Cc1ccc(CC(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene?

The InChIKey is RQQPTNGESYBRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H20ClN3.2C13H17NO.C12H17N3.C12H16O.C12H18.C10H22O/c1-14(2,3)10-15-8-7-11-9-12(16-4)5-6-13(11)15;1-13(2,3)11-10(14)9-15-12(16-11)17-7-5-4-6-8-17;1-10(13(2,3)4)15-12-7-5-6-11(8-12)9-14;1-10(13(2,3)4)15-12-8-6-5-7-11(12)9-14;1-5-15-11-7-6-9(12(2,3)4)8-10(11)13-14-15;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10-5-7-11(8-6-10)9-12(2,3)4;1-8(2)7-11-9(3)10(4,5)6/h5-9H,10H2,1-4H3;9H,4-8H2,1-3H3;2*5-8,10H,1-4H3;6-8H,5H2,1-4H3;4-7,11H,8H2,1-3H3;5-8H,9H2,1-4H3;8-9H,7H2,1-6H3.

What are the key properties of 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene?

4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene has a molecular weight of 1577.77 g/mol, XLogP of 26.32, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-chloro-2-piperidin-1-ylpyrimidine;2-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-1-ethylbenzotriazole;2-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(3,3-dimethylbutan-2-yloxy)benzonitrile;2,2-dimethyl-3-(2-methylpropoxy)butane;1-(2,2-dimethylpropyl)-5-methoxyindole;1-(2,2-dimethylpropyl)-4-methylbenzene is sourced from PubChem (CID 160701325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).