2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine

C63H87ClFN11 — CID 161359875

About 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine

2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine (PubChem CID 161359875) has the molecular formula C63H87ClFN11 and a molecular weight of 1054.93 g/mol. Its IUPAC name is 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine
• PubChem CID: 161359875
• Molecular Formula: C63H87ClFN11
• Molecular Weight: 1054.93 g/mol
• Exact Mass: 1053.69
• IUPAC Name: 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine
• SMILES: CC(C)c1cccc(F)n1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1cnc(Cl)cn1.Cc1ccnc(C(C)C)n1.Cc1ncccc1C(C)C.[2H]c1ccc(C(C)C)nc1.[2H]c1ccnc(C(C)C)c1
• InChI: InChI=1S/C9H13N.C8H10FN.C8H12N2.3C8H11N.C7H9ClN2.C7H10N2/c1-7(2)9-5-4-6-10-8(9)3;1-6(2)7-4-3-5-8(9)10-7;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-10-7(8)4-9-6;1-6(2)7-4-3-5-8-9-7/h4-7H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;3*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3/i;;;;4D;3D
• InChIKey: VPAOCWPYYBIHLF-SRAKGCPYSA-N
• XLogP: 17.23
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.93
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine?

The IUPAC name of 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine (CID 161359875) is 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine.

What is the SMILES notation for 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine?

The canonical SMILES for 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine is CC(C)c1cccc(F)n1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1cnc(Cl)cn1.Cc1ccnc(C(C)C)n1.Cc1ncccc1C(C)C.[2H]c1ccc(C(C)C)nc1.[2H]c1ccnc(C(C)C)c1.

What is the InChIKey of 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine?

The InChIKey is VPAOCWPYYBIHLF-SRAKGCPYSA-N. The full InChI is InChI=1S/C9H13N.C8H10FN.C8H12N2.3C8H11N.C7H9ClN2.C7H10N2/c1-7(2)9-5-4-6-10-8(9)3;1-6(2)7-4-3-5-8(9)10-7;1-6(2)8-9-5-4-7(3)10-8;1-7(2)8-3-5-9-6-4-8;2*1-7(2)8-5-3-4-6-9-8;1-5(2)6-3-10-7(8)4-9-6;1-6(2)7-4-3-5-8-9-7/h4-7H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;3*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3/i;;;;4D;3D;;.

What are the key properties of 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine?

2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine has a molecular weight of 1054.93 g/mol, XLogP of 17.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-propan-2-ylpyrazine;4-deuterio-2-propan-2-ylpyridine;5-deuterio-2-propan-2-ylpyridine;2-fluoro-6-propan-2-ylpyridine;2-methyl-3-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyrimidine;3-propan-2-ylpyridazine;4-propan-2-ylpyridine is sourced from PubChem (CID 161359875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).