[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

C18H21N3O3 — CID 132764056

IUPAC[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1cccc(OCC2(O)CCCN(C(=O)c3ncccn3)C2)c1
InChIInChI=1S/C18H21N3O3/c1-14-5-2-6-15(11-14)24-13-18(23)7-3-10-21(12-18)17(22)16-19-8-4-9-20-16/h2,4-6,8-9,11,23H,3,7,10,12-13H2,1H3
InChIKeyPJWRDMWGDIIVFW-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.83
Rot. Bonds4

About [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 132764056) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID132764056
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1cccc(OCC2(O)CCCN(C(=O)c3ncccn3)C2)c1
InChIInChI=1S/C18H21N3O3/c1-14-5-2-6-15(11-14)24-13-18(23)7-3-10-21(12-18)17(22)16-19-8-4-9-20-16/h2,4-6,8-9,11,23H,3,7,10,12-13H2,1H3
InChIKeyPJWRDMWGDIIVFW-UHFFFAOYSA-N
XLogP1.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 132777609
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-pyridin-2-ylmethanone
CID 132764545
2-cyclopropyl-1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132775743
1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 132764139
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764596
2-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 132764302
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
[6-hydroxy-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-(oxan-4-yl)methanone
CID 132764813
[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 155992013
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-pyridin-2-ylmethanone
CID 155991273

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 132764056) is [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is Cc1cccc(OCC2(O)CCCN(C(=O)c3ncccn3)C2)c1.
What is the InChIKey of [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is PJWRDMWGDIIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-5-2-6-15(11-14)24-13-18(23)7-3-10-21(12-18)17(22)16-19-8-4-9-20-16/h2,4-6,8-9,11,23H,3,7,10,12-13H2,1H3.
What are the key properties of [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
[3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 327.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 132764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).