1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde

C13H19N3O2 — CID 137008208

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
SMILESCC(C)c1nc(N2CCCCC2C=O)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-6-4-3-5-10(16)8-17/h7-10H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyYOQDQHAPEVBONO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.45
Rot. Bonds3

About 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde (PubChem CID 137008208) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
PubChem CID137008208
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
SMILESCC(C)c1nc(N2CCCCC2C=O)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-6-4-3-5-10(16)8-17/h7-10H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyYOQDQHAPEVBONO-UHFFFAOYSA-N
XLogP1.45
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetylpiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973303
4-(2-acetylpiperidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136973305
4-(2-acetylpiperidin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136973306
4-[methyl-(4-oxocyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973320
4-(3-oxopiperidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973338
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 136989780
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 136989781
methyl 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007702
ethyl 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 137007738
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008209
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008210
1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde
CID 137008212

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde (CID 137008208) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde is CC(C)c1nc(N2CCCCC2C=O)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
The InChIKey is YOQDQHAPEVBONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-6-4-3-5-10(16)8-17/h7-10H,3-6H2,1-2H3,(H,14,15,18).
What are the key properties of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carbaldehyde is sourced from PubChem (CID 137008208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).