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

C12H13N3O2 — CID 170002296

IUPAC1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESC#Cc1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H13N3O2/c1-2-10-3-6-13-12(14-10)15-7-4-9(5-8-15)11(16)17/h1,3,6,9H,4-5,7-8H2,(H,16,17)
InChIKeyAGJQPBUZTUSWJH-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.76
Rot. Bonds2

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

1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 170002296) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID170002296
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESC#Cc1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C12H13N3O2/c1-2-10-3-6-13-12(14-10)15-7-4-9(5-8-15)11(16)17/h1,3,6,9H,4-5,7-8H2,(H,16,17)
InChIKeyAGJQPBUZTUSWJH-UHFFFAOYSA-N
XLogP0.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 122047372
1-(4-cyanopyrimidin-2-yl)azetidine-3-carboxylic acid
CID 107542992
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
1-(4-amino-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 170002097
1-[4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 155415211
1-(6-hydroxyquinazolin-2-yl)piperidine-4-carboxylic acid
CID 57407163
2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553688
1-(2-aminopyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 178108022
2-[4-[3-(6-amino-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
CID 162376533
1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
1-(2-carbamoyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 43517519
1-(4-phenylmethoxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 122048489

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid (CID 170002296) is 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid is C#Cc1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is AGJQPBUZTUSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-10-3-6-13-12(14-10)15-7-4-9(5-8-15)11(16)17/h1,3,6,9H,4-5,7-8H2,(H,16,17).
What are the key properties of 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylpyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 170002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).