2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone

C22H36N4O3 — CID 46966344

IUPAC2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCCOc1nc(C)c(CC(=O)N2CCCCC2CN2CCCCC2)c(OCC)n1
InChIInChI=1S/C22H36N4O3/c1-4-28-21-19(17(3)23-22(24-21)29-5-2)15-20(27)26-14-10-7-11-18(26)16-25-12-8-6-9-13-25/h18H,4-16H2,1-3H3
InChIKeyYFPCLHMSBOURSH-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.99
Rot. Bonds8

About 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 46966344) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID46966344
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCCOc1nc(C)c(CC(=O)N2CCCCC2CN2CCCCC2)c(OCC)n1
InChIInChI=1S/C22H36N4O3/c1-4-28-21-19(17(3)23-22(24-21)29-5-2)15-20(27)26-14-10-7-11-18(26)16-25-12-8-6-9-13-25/h18H,4-16H2,1-3H3
InChIKeyYFPCLHMSBOURSH-UHFFFAOYSA-N
XLogP2.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)ethyl]pyrrolidin-2-one
CID 134160466
N-cyclopentyl-2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 16672078
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 16672106
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[1-(4-methylpiperidin-1-yl)butan-2-yl]acetamide
CID 16673946
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-(1-morpholin-4-ylbutan-2-yl)acetamide
CID 16673954
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-(1-piperidin-1-ylbutan-2-yl)acetamide
CID 16674002
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
CID 46955322
2-(2,4-Diethoxy-6-methylpyrimidin-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 46955323
2-(2,4-Dimethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46966341
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-(1-pyrrolidin-1-ylbutan-2-yl)acetamide
CID 46966863
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
CID 46981961
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[(2S)-1-piperidin-1-ylbutan-2-yl]acetamide
CID 51499922

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 46966344) is 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone is CCOc1nc(C)c(CC(=O)N2CCCCC2CN2CCCCC2)c(OCC)n1.
What is the InChIKey of 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is YFPCLHMSBOURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-28-21-19(17(3)23-22(24-21)29-5-2)15-20(27)26-14-10-7-11-18(26)16-25-12-8-6-9-13-25/h18H,4-16H2,1-3H3.
What are the key properties of 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 404.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diethoxy-6-methylpyrimidin-5-yl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 46966344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).