1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one

C22H29N3O3 — CID 167765382

IUPAC1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one
SMILESCc1cc(C)nc(OCC2(O)CCCN(C(=O)CC(C)c3ccccc3)C2)n1
InChIInChI=1S/C22H29N3O3/c1-16(19-8-5-4-6-9-19)12-20(26)25-11-7-10-22(27,14-25)15-28-21-23-17(2)13-18(3)24-21/h4-6,8-9,13,16,27H,7,10-12,14-15H2,1-3H3
InChIKeySOOCXABKQCBQAO-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one

1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one (PubChem CID 167765382) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one
PubChem CID167765382
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one
SMILESCc1cc(C)nc(OCC2(O)CCCN(C(=O)CC(C)c3ccccc3)C2)n1
InChIInChI=1S/C22H29N3O3/c1-16(19-8-5-4-6-9-19)12-20(26)25-11-7-10-22(27,14-25)15-28-21-23-17(2)13-18(3)24-21/h4-6,8-9,13,16,27H,7,10-12,14-15H2,1-3H3
InChIKeySOOCXABKQCBQAO-UHFFFAOYSA-N
XLogP3.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one with MolForge

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Related Compounds

(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
(3R)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 174969427
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylethanone
CID 167908644
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]indole-2-carbaldehyde
CID 174969447
[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 132764056
N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
N-[(1-hydroxycyclopentyl)methyl]-3-phenylbutanamide
CID 110626464
2-(3,5-dimethylpyrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 155990946
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one (CID 167765382) is 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one is Cc1cc(C)nc(OCC2(O)CCCN(C(=O)CC(C)c3ccccc3)C2)n1.
What is the InChIKey of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is SOOCXABKQCBQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(19-8-5-4-6-9-19)12-20(26)25-11-7-10-22(27,14-25)15-28-21-23-17(2)13-18(3)24-21/h4-6,8-9,13,16,27H,7,10-12,14-15H2,1-3H3.
What are the key properties of 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one?
1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-3-hydroxypiperidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 167765382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).