4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde

C13H18N4O — CID 155587436

IUPAC4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde
SMILESNC1(c2ccc(N3CCN(C=O)CC3)nc2)CC1
InChIInChI=1S/C13H18N4O/c14-13(3-4-13)11-1-2-12(15-9-11)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,14H2
InChIKeyBJDJMLHZCYIZIR-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.31
Rot. Bonds3

About 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde

4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 155587436) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde
PubChem CID155587436
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde
SMILESNC1(c2ccc(N3CCN(C=O)CC3)nc2)CC1
InChIInChI=1S/C13H18N4O/c14-13(3-4-13)11-1-2-12(15-9-11)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,14H2
InChIKeyBJDJMLHZCYIZIR-UHFFFAOYSA-N
XLogP0.31
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde (CID 155587436) is 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde is NC1(c2ccc(N3CCN(C=O)CC3)nc2)CC1.
What is the InChIKey of 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is BJDJMLHZCYIZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-13(3-4-13)11-1-2-12(15-9-11)17-7-5-16(10-18)6-8-17/h1-2,9-10H,3-8,14H2.
What are the key properties of 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde?
4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminocyclopropyl)-2-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 155587436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).