6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine

C17H26N6O — CID 171359131

IUPAC6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine
SMILESCc1nccn1-c1cncc(NCCCN2CCCO[C@@H](C)C2)n1
InChIInChI=1S/C17H26N6O/c1-14-13-22(8-4-10-24-14)7-3-5-20-16-11-18-12-17(21-16)23-9-6-19-15(23)2/h6,9,11-12,14H,3-5,7-8,10,13H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyUCAZSGDLKXWFPJ-AWEZNQCLSA-N
MW330.44 g/mol
LogP1.88
Rot. Bonds6

About 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine

6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine (PubChem CID 171359131) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine
PubChem CID171359131
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine
SMILESCc1nccn1-c1cncc(NCCCN2CCCO[C@@H](C)C2)n1
InChIInChI=1S/C17H26N6O/c1-14-13-22(8-4-10-24-14)7-3-5-20-16-11-18-12-17(21-16)23-9-6-19-15(23)2/h6,9,11-12,14H,3-5,7-8,10,13H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyUCAZSGDLKXWFPJ-AWEZNQCLSA-N
XLogP1.88
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine?
The IUPAC name of 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine (CID 171359131) is 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine.
What is the SMILES notation for 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine?
The canonical SMILES for 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine is Cc1nccn1-c1cncc(NCCCN2CCCO[C@@H](C)C2)n1.
What is the InChIKey of 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine?
The InChIKey is UCAZSGDLKXWFPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O/c1-14-13-22(8-4-10-24-14)7-3-5-20-16-11-18-12-17(21-16)23-9-6-19-15(23)2/h6,9,11-12,14H,3-5,7-8,10,13H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine?
6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine has a molecular weight of 330.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylimidazol-1-yl)-N-[3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propyl]pyrazin-2-amine is sourced from PubChem (CID 171359131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).