1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine

C20H32N6 — CID 45244991

IUPAC1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NCc1cnc(C)n1C
InChIInChI=1S/C20H32N6/c1-15(21-12-18-13-22-17(3)25(18)4)19-14-23-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3
InChIKeyNAIYPFAXFGQITQ-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine

1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine (PubChem CID 45244991) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine
PubChem CID45244991
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine
SMILESCc1nc(N2CCCCCCC2)ncc1C(C)NCc1cnc(C)n1C
InChIInChI=1S/C20H32N6/c1-15(21-12-18-13-22-17(3)25(18)4)19-14-23-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3
InChIKeyNAIYPFAXFGQITQ-UHFFFAOYSA-N
XLogP3.45
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine (CID 45244991) is 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine is Cc1nc(N2CCCCCCC2)ncc1C(C)NCc1cnc(C)n1C.
What is the InChIKey of 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine?
The InChIKey is NAIYPFAXFGQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-15(21-12-18-13-22-17(3)25(18)4)19-14-23-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3.
What are the key properties of 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine?
1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine has a molecular weight of 356.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(2,3-dimethylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 45244991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).