5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane

C118H169BrClF7N26O2 — CID 158380373

About 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane

5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane (PubChem CID 158380373) has the molecular formula C118H169BrClF7N26O2 and a molecular weight of 2232.17 g/mol. Its IUPAC name is 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane.

Molecular Properties

• Compound Name: 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane
• PubChem CID: 158380373
• Molecular Formula: C118H169BrClF7N26O2
• Molecular Weight: 2232.17 g/mol
• Exact Mass: 2229.27
• IUPAC Name: 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane
• SMILES: C.CC(C)(C)c1ccc(F)cn1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncc(Br)cn1.CC(C)(C)c1ncc(C(F)(F)F)cn1.CC(C)(C)c1ncc(Cl)cn1.CC(C)(C)c1ncc(F)cn1.CC(C)(C)c1ncc([N+](=O)[O-])cn1.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.Cc1cnc(C(C)(C)C)nc1
• InChI: InChI=1S/C9H11F3N2.3C9H12FN.C9H14N2.C8H11BrN2.C8H11ClN2.C8H11FN2.C8H11N3O2.5C8H12N2.CH4/c1-8(2,3)7-13-4-6(5-14-7)9(10,11)12;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-7(10)5-4-6-11-8;1-7-5-10-8(11-6-7)9(2,3)4;3*1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-9-4-6(5-10-7)11(12)13;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;/h4-5H,1-3H3;3*4-6H,1-3H3;5-6H,1-4H3;3*4-5H,1-3H3;4-5H,1-3H3;5*4-6H,1-3H3;1H4
• InChIKey: GVSFNDTXGCIGHH-UHFFFAOYSA-N
• XLogP: 30.50
• TPSA: 365.39 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 1
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.17
LogP ≤ 5	30.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane?

The IUPAC name of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane (CID 158380373) is 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane.

What is the SMILES notation for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane?

The canonical SMILES for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane is C.CC(C)(C)c1ccc(F)cn1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1F.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncc(Br)cn1.CC(C)(C)c1ncc(C(F)(F)F)cn1.CC(C)(C)c1ncc(Cl)cn1.CC(C)(C)c1ncc(F)cn1.CC(C)(C)c1ncc([N+](=O)[O-])cn1.CC(C)(C)c1ncccc1F.CC(C)(C)c1ncccn1.Cc1cnc(C(C)(C)C)nc1.

What is the InChIKey of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane?

The InChIKey is GVSFNDTXGCIGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2.3C9H12FN.C9H14N2.C8H11BrN2.C8H11ClN2.C8H11FN2.C8H11N3O2.5C8H12N2.CH4/c1-8(2,3)7-13-4-6(5-14-7)9(10,11)12;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-7(10)5-4-6-11-8;1-7-5-10-8(11-6-7)9(2,3)4;3*1-8(2,3)7-10-4-6(9)5-11-7;1-8(2,3)7-9-4-6(5-10-7)11(12)13;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;/h4-5H,1-3H3;3*4-6H,1-3H3;5-6H,1-4H3;3*4-5H,1-3H3;4-5H,1-3H3;5*4-6H,1-3H3;1H4.

What are the key properties of 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane?

5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane has a molecular weight of 2232.17 g/mol, XLogP of 30.50, 1 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-tert-butylpyrimidine;2-tert-butyl-5-chloropyrimidine;2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;4-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyrimidine;2-tert-butyl-5-methylpyrimidine;2-tert-butyl-5-nitropyrimidine;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyrimidine;methane is sourced from PubChem (CID 158380373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).