ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate

C14H24N6O3 — CID 166401783

IUPACethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCN(c2nc(N)nc(N)n2)CC1
InChIInChI=1S/C14H24N6O3/c1-4-23-9(21)13(2,3)14(22)5-7-20(8-6-14)12-18-10(15)17-11(16)19-12/h22H,4-8H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyGRURBRCMBIOSKL-UHFFFAOYSA-N
MW324.39 g/mol
LogP-0.04
Rot. Bonds4

About ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate

ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate (PubChem CID 166401783) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate
PubChem CID166401783
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Nameethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCN(c2nc(N)nc(N)n2)CC1
InChIInChI=1S/C14H24N6O3/c1-4-23-9(21)13(2,3)14(22)5-7-20(8-6-14)12-18-10(15)17-11(16)19-12/h22H,4-8H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyGRURBRCMBIOSKL-UHFFFAOYSA-N
XLogP-0.04
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate (CID 166401783) is ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCN(c2nc(N)nc(N)n2)CC1.
What is the InChIKey of ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate?
The InChIKey is GRURBRCMBIOSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c1-4-23-9(21)13(2,3)14(22)5-7-20(8-6-14)12-18-10(15)17-11(16)19-12/h22H,4-8H2,1-3H3,(H4,15,16,17,18,19).
What are the key properties of ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate?
ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate has a molecular weight of 324.39 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 166401783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).