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

C20H32N6 — CID 42566588

IUPAC(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)NCc1cnn(C)c1C
InChIInChI=1S/C20H32N6/c1-15(21-12-18-13-23-25(4)17(18)3)19-14-22-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyLNDGPKZIAHJFEJ-HNNXBMFYSA-N
MW356.52 g/mol
LogP3.45
Rot. Bonds5

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

(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 42566588) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID42566588
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)NCc1cnn(C)c1C
InChIInChI=1S/C20H32N6/c1-15(21-12-18-13-23-25(4)17(18)3)19-14-22-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyLNDGPKZIAHJFEJ-HNNXBMFYSA-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 (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (CID 42566588) is (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NCc1cnn(C)c1C.
What is the InChIKey of (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is LNDGPKZIAHJFEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N6/c1-15(21-12-18-13-23-25(4)17(18)3)19-14-22-20(24-16(19)2)26-10-8-6-5-7-9-11-26/h13-15,21H,5-12H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-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 (1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 42566588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).