(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane

C17H29N5O — CID 99621748

IUPAC(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane
SMILESCCOc1cc(N2CCCC[C@H](N3CCN(C)CC3)C2)ncn1
InChIInChI=1S/C17H29N5O/c1-3-23-17-12-16(18-14-19-17)22-7-5-4-6-15(13-22)21-10-8-20(2)9-11-21/h12,14-15H,3-11,13H2,1-2H3/t15-/m0/s1
InChIKeyJGLXNSKXFDBHOK-HNNXBMFYSA-N
MW319.45 g/mol
LogP1.48
Rot. Bonds4

About (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane

(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane (PubChem CID 99621748) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane.

Molecular Properties

Compound Name(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane
PubChem CID99621748
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane
SMILESCCOc1cc(N2CCCC[C@H](N3CCN(C)CC3)C2)ncn1
InChIInChI=1S/C17H29N5O/c1-3-23-17-12-16(18-14-19-17)22-7-5-4-6-15(13-22)21-10-8-20(2)9-11-21/h12,14-15H,3-11,13H2,1-2H3/t15-/m0/s1
InChIKeyJGLXNSKXFDBHOK-HNNXBMFYSA-N
XLogP1.48
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane?
The IUPAC name of (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane (CID 99621748) is (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane.
What is the SMILES notation for (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane?
The canonical SMILES for (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane is CCOc1cc(N2CCCC[C@H](N3CCN(C)CC3)C2)ncn1.
What is the InChIKey of (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane?
The InChIKey is JGLXNSKXFDBHOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-23-17-12-16(18-14-19-17)22-7-5-4-6-15(13-22)21-10-8-20(2)9-11-21/h12,14-15H,3-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane?
(3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane has a molecular weight of 319.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-ethoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)azepane is sourced from PubChem (CID 99621748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).