2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine

C69H93F3N12O2S — CID 157481452

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine (PubChem CID 157481452) has the molecular formula C69H93F3N12O2S and a molecular weight of 1211.65 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine
• PubChem CID: 157481452
• Molecular Formula: C69H93F3N12O2S
• Molecular Weight: 1211.65 g/mol
• Exact Mass: 1210.72
• IUPAC Name: 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine
• SMILES: CC(C)(C)c1cc(C#N)ccn1.CC(C)(C)c1ccc(CO)cn1.CC(C)(C)c1cccc(C(F)(F)F)n1.CC(C)(C)c1cncc(N)n1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncnc2cc[nH]c12.COc1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C11H13NS.C10H12F3N.C10H13N3.C10H12N2.2C10H15NO.C8H13N3/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-9(2,3)7-5-4-6-8(14-7)10(11,12)13;1-10(2,3)9-8-7(4-5-11-8)12-6-13-9;1-10(2,3)9-6-8(7-11)4-5-12-9;1-10(2,3)8-6-5-7-9(11-8)12-4;1-10(2,3)9-5-4-8(7-12)6-11-9;1-8(2,3)6-4-10-5-7(9)11-6/h4-7H,1-3H3;4-6H,1-3H3;4-6,11H,1-3H3;4-6H,1-3H3;5-7H,1-4H3;4-6,12H,7H2,1-3H3;4-5H,1-3H3,(H2,9,11)
• InChIKey: BWFAPPIPLPSWNB-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 211.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.65
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine?

The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine (CID 157481452) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine?

The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine is CC(C)(C)c1cc(C#N)ccn1.CC(C)(C)c1ccc(CO)cn1.CC(C)(C)c1cccc(C(F)(F)F)n1.CC(C)(C)c1cncc(N)n1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncnc2cc[nH]c12.COc1cccc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine?

The InChIKey is BWFAPPIPLPSWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS.C10H12F3N.C10H13N3.C10H12N2.2C10H15NO.C8H13N3/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-9(2,3)7-5-4-6-8(14-7)10(11,12)13;1-10(2,3)9-8-7(4-5-11-8)12-6-13-9;1-10(2,3)9-6-8(7-11)4-5-12-9;1-10(2,3)8-6-5-7-9(11-8)12-4;1-10(2,3)9-5-4-8(7-12)6-11-9;1-8(2,3)6-4-10-5-7(9)11-6/h4-7H,1-3H3;4-6H,1-3H3;4-6,11H,1-3H3;4-6H,1-3H3;5-7H,1-4H3;4-6,12H,7H2,1-3H3;4-5H,1-3H3,(H2,9,11).

What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine?

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine has a molecular weight of 1211.65 g/mol, XLogP of 17.11, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6-methoxypyridine;6-tert-butylpyrazin-2-amine;2-tert-butylpyridine-4-carbonitrile;(6-tert-butyl-3-pyridinyl)methanol;4-tert-butyl-5H-pyrrolo[3,2-d]pyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 157481452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).