1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid

C16H17N3O3 — CID 122047372

IUPAC1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C16H17N3O3/c20-15(21)12-7-10-19(11-8-12)16-17-9-6-14(18-16)22-13-4-2-1-3-5-13/h1-6,9,12H,7-8,10-11H2,(H,20,21)
InChIKeyOXKKOSSSGXVMEC-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.57
Rot. Bonds4

About 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid

1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 122047372) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID122047372
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc(Oc3ccccc3)n2)CC1
InChIInChI=1S/C16H17N3O3/c20-15(21)12-7-10-19(11-8-12)16-17-9-6-14(18-16)22-13-4-2-1-3-5-13/h1-6,9,12H,7-8,10-11H2,(H,20,21)
InChIKeyOXKKOSSSGXVMEC-UHFFFAOYSA-N
XLogP2.57
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 122048489
1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 170002296
1-(4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 31968556
(2S)-1-[1-(4-methoxypyrimidin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125147498
[3-(4-phenoxypyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol
CID 167794160
1-[4-[4-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 56554199
1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane
CID 56574045
4-(3,5-dimethoxyphenoxy)-2-pyrrolidin-1-ylpyrimidine
CID 177308102
1-[[1-(4-phenoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
CID 167903166
3-methyl-5-[(3S)-1-(4-phenoxypyrimidin-2-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 124889413
N-(2-acetamidoethyl)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 31895955
1-(4-methoxypyrimidin-2-yl)-N-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 78852537

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid (CID 122047372) is 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nccc(Oc3ccccc3)n2)CC1.
What is the InChIKey of 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is OXKKOSSSGXVMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)12-7-10-19(11-8-12)16-17-9-6-14(18-16)22-13-4-2-1-3-5-13/h1-6,9,12H,7-8,10-11H2,(H,20,21).
What are the key properties of 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 122047372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).