2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C15H17N3O3 — CID 53353692

IUPAC2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(N2CCCCC2CO)nc2ccccn2c1=O
InChIInChI=1S/C15H17N3O3/c19-9-11-5-1-3-7-17(11)14-12(10-20)15(21)18-8-4-2-6-13(18)16-14/h2,4,6,8,10-11,19H,1,3,5,7,9H2
InChIKeyWLAFWVRQXZVVSZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.86
Rot. Bonds3

About 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 53353692) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID53353692
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(N2CCCCC2CO)nc2ccccn2c1=O
InChIInChI=1S/C15H17N3O3/c19-9-11-5-1-3-7-17(11)14-12(10-20)15(21)18-8-4-2-6-13(18)16-14/h2,4,6,8,10-11,19H,1,3,5,7,9H2
InChIKeyWLAFWVRQXZVVSZ-UHFFFAOYSA-N
XLogP0.86
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
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 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 53353692) is 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(N2CCCCC2CO)nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is WLAFWVRQXZVVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-9-11-5-1-3-7-17(11)14-12(10-20)15(21)18-8-4-2-6-13(18)16-14/h2,4,6,8,10-11,19H,1,3,5,7,9H2.
What are the key properties of 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)piperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 53353692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).