acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one

C13H21N3O3 — CID 156717096

IUPACacetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCC1CCC(c2nc(O)cc(=O)[nH]2)CN1C.CC=O
InChIInChI=1S/C11H17N3O2.C2H4O/c1-7-3-4-8(6-14(7)2)11-12-9(15)5-10(16)13-11;1-2-3/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,15,16);2H,1H3
InChIKeyATAXMTIBDNQDDG-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.88
Rot. Bonds1

About acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one

acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 156717096) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Nameacetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID156717096
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameacetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCC1CCC(c2nc(O)cc(=O)[nH]2)CN1C.CC=O
InChIInChI=1S/C11H17N3O2.C2H4O/c1-7-3-4-8(6-14(7)2)11-12-9(15)5-10(16)13-11;1-2-3/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,15,16);2H,1H3
InChIKeyATAXMTIBDNQDDG-UHFFFAOYSA-N
XLogP0.88
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one (CID 156717096) is acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one is CC1CCC(c2nc(O)cc(=O)[nH]2)CN1C.CC=O.
What is the InChIKey of acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is ATAXMTIBDNQDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2.C2H4O/c1-7-3-4-8(6-14(7)2)11-12-9(15)5-10(16)13-11;1-2-3/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,15,16);2H,1H3.
What are the key properties of acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one?
acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(1,6-dimethylpiperidin-3-yl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 156717096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).