1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one

C24H33ClN4O3 — CID 158999110

About 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one

1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one (PubChem CID 158999110) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one.

Molecular Properties

• Compound Name: 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one
• PubChem CID: 158999110
• Molecular Formula: C24H33ClN4O3
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one
• SMILES: [H]/N=C(\CCCCCc1ccc(OCCOCCC)cc1)CC(=O)c1nc(Cl)c(C)nc1N
• InChI: InChI=1S/C24H33ClN4O3/c1-3-13-31-14-15-32-20-11-9-18(10-12-20)7-5-4-6-8-19(26)16-21(30)22-24(27)28-17(2)23(25)29-22/h9-12,26H,3-8,13-16H2,1-2H3,(H2,27,28)/b26-19+
• InChIKey: FLQWWHHKRUATMZ-LGUFXXKBSA-N
• XLogP: 5.22
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one?

The IUPAC name of 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one (CID 158999110) is 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one.

What is the SMILES notation for 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one?

The canonical SMILES for 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one is [H]/N=C(\CCCCCc1ccc(OCCOCCC)cc1)CC(=O)c1nc(Cl)c(C)nc1N.

What is the InChIKey of 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one?

The InChIKey is FLQWWHHKRUATMZ-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H33ClN4O3/c1-3-13-31-14-15-32-20-11-9-18(10-12-20)7-5-4-6-8-19(26)16-21(30)22-24(27)28-17(2)23(25)29-22/h9-12,26H,3-8,13-16H2,1-2H3,(H2,27,28)/b26-19+.

What are the key properties of 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one?

1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one has a molecular weight of 461.01 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-6-chloro-5-methylpyrazin-2-yl)-3-imino-8-[4-(2-propoxyethoxy)phenyl]octan-1-one is sourced from PubChem (CID 158999110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).