4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde

C22H27N5O2 — CID 109345607

IUPAC4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C22H27N5O2/c28-17-25-10-12-26(13-11-25)21-15-20(23-16-24-21)22(29)27-8-6-19(7-9-27)14-18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2
InChIKeyTTXFRGGWVMBLOO-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.85
Rot. Bonds5

About 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 109345607) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID109345607
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ncn2)CC1
InChIInChI=1S/C22H27N5O2/c28-17-25-10-12-26(13-11-25)21-15-20(23-16-24-21)22(29)27-8-6-19(7-9-27)14-18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2
InChIKeyTTXFRGGWVMBLOO-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
4-[2-(4-benzylpiperidin-1-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168855
4-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345746
4-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345747
4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345763
N-benzyl-6-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109346670
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744
(4-benzylpiperidin-1-yl)-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365399
azepan-1-yl-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109352074
[4-(4-benzylpiperidin-1-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205137
(4-benzylpiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)-2-pyridinyl]methanone
CID 109205317
[4-(benzylamino)-2-pyridinyl]-(4-benzylpiperidin-1-yl)methanone
CID 109209814

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 109345607) is 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ncn2)CC1.
What is the InChIKey of 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is TTXFRGGWVMBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-17-25-10-12-26(13-11-25)21-15-20(23-16-24-21)22(29)27-8-6-19(7-9-27)14-18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2.
What are the key properties of 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 393.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzylpiperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109345607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).