2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde

C14H21N3O — CID 113387655

IUPAC2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
SMILESCC(C)(C)C1CCN(c2ncc(C=O)cn2)CC1
InChIInChI=1S/C14H21N3O/c1-14(2,3)12-4-6-17(7-5-12)13-15-8-11(10-18)9-16-13/h8-10,12H,4-7H2,1-3H3
InChIKeyLHNGTELYKGEXFY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde

2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde (PubChem CID 113387655) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
PubChem CID113387655
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
SMILESCC(C)(C)C1CCN(c2ncc(C=O)cn2)CC1
InChIInChI=1S/C14H21N3O/c1-14(2,3)12-4-6-17(7-5-12)13-15-8-11(10-18)9-16-13/h8-10,12H,4-7H2,1-3H3
InChIKeyLHNGTELYKGEXFY-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde (CID 113387655) is 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde is CC(C)(C)C1CCN(c2ncc(C=O)cn2)CC1.
What is the InChIKey of 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde?
The InChIKey is LHNGTELYKGEXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2,3)12-4-6-17(7-5-12)13-15-8-11(10-18)9-16-13/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde?
2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde has a molecular weight of 247.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 113387655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).