1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone

C22H28N4O3 — CID 91921959

IUPAC1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)c1
InChIInChI=1S/C22H28N4O3/c1-17-4-2-5-19(12-17)29-15-20(28)25-10-6-22(7-11-25)16-26(13-18(22)14-27)21-23-8-3-9-24-21/h2-5,8-9,12,18,27H,6-7,10-11,13-16H2,1H3
InChIKeyQMTGFGBSRURSMS-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone

1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 91921959) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone
PubChem CID91921959
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)c1
InChIInChI=1S/C22H28N4O3/c1-17-4-2-5-19(12-17)29-15-20(28)25-10-6-22(7-11-25)16-26(13-18(22)14-27)21-23-8-3-9-24-21/h2-5,8-9,12,18,27H,6-7,10-11,13-16H2,1H3
InChIKeyQMTGFGBSRURSMS-UHFFFAOYSA-N
XLogP1.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
[(4R)-8-[(3,4-dimethylphenyl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 99760286
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 91921747
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
(3aS,6aR)-2-[2-(3-methylphenoxy)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683781
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
[8-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921973

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone (CID 91921959) is 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCC3(CC2)CN(c2ncccn2)CC3CO)c1.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is QMTGFGBSRURSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17-4-2-5-19(12-17)29-15-20(28)25-10-6-22(7-11-25)16-26(13-18(22)14-27)21-23-8-3-9-24-21/h2-5,8-9,12,18,27H,6-7,10-11,13-16H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone?
1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 396.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 91921959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).