3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde

C12H13N5O2 — CID 87400531

IUPAC3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncccn2)C(c2cocn2)C1
InChIInChI=1S/C12H13N5O2/c18-9-16-4-5-17(12-13-2-1-3-14-12)11(6-16)10-7-19-8-15-10/h1-3,7-9,11H,4-6H2
InChIKeyKKMPPLJRCGGHEK-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.48
Rot. Bonds3

About 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde

3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde (PubChem CID 87400531) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde
PubChem CID87400531
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ncccn2)C(c2cocn2)C1
InChIInChI=1S/C12H13N5O2/c18-9-16-4-5-17(12-13-2-1-3-14-12)11(6-16)10-7-19-8-15-10/h1-3,7-9,11H,4-6H2
InChIKeyKKMPPLJRCGGHEK-UHFFFAOYSA-N
XLogP0.48
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde?
The IUPAC name of 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde (CID 87400531) is 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde.
What is the SMILES notation for 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde?
The canonical SMILES for 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde is O=CN1CCN(c2ncccn2)C(c2cocn2)C1.
What is the InChIKey of 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde?
The InChIKey is KKMPPLJRCGGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c18-9-16-4-5-17(12-13-2-1-3-14-12)11(6-16)10-7-19-8-15-10/h1-3,7-9,11H,4-6H2.
What are the key properties of 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde?
3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde has a molecular weight of 259.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-4-yl)-4-pyrimidin-2-ylpiperazine-1-carbaldehyde is sourced from PubChem (CID 87400531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).