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

C13H19N3O2 — CID 136989781

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESCC(C)c1nc(N2CCC(C=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-5-3-10(8-17)4-6-16/h7-10H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyWLPBNXPBPPGIMY-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.31
Rot. Bonds3

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

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (PubChem CID 136989781) 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-4-carbaldehyde.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
PubChem CID136989781
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde
SMILESCC(C)c1nc(N2CCC(C=O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-5-3-10(8-17)4-6-16/h7-10H,3-6H2,1-2H3,(H,14,15,18)
InChIKeyWLPBNXPBPPGIMY-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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-hydroxy-2-(1-methylpiperidin-3-yl)-1H-pyrimidin-6-one;propanal
CID 153615477
4-(dimethylamino)-2-piperidin-4-yl-1H-pyrimidin-6-one
CID 136314513
4-(dimethylamino)-2-(piperidin-4-ylmethyl)-1H-pyrimidin-6-one
CID 136345067
2-methyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136557609
2-methyl-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731875
2-propan-2-yl-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731879
N-[[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792777
N-[[1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792779
N-[[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792781
N-[[1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792782
1-acetyl-N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 136834832
4-Hydroxy-2-methyl-6-(3-methylpiperidin-1-yl)pyrimidine
CID 136920466

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde (CID 136989781) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde is CC(C)c1nc(N2CCC(C=O)CC2)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde?
The InChIKey is WLPBNXPBPPGIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(2)13-14-11(7-12(18)15-13)16-5-3-10(8-17)4-6-16/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-4-carbaldehyde?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.31, 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-4-carbaldehyde is sourced from PubChem (CID 136989781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).