4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

C20H24N6O2 — CID 109302856

IUPAC4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(N3CCN(c4ccccc4)CC3)n2)CC1
InChIInChI=1S/C20H24N6O2/c27-16-23-8-10-25(11-9-23)19(28)18-6-7-21-20(22-18)26-14-12-24(13-15-26)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyCSXJJWYFPZPXSW-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.72
Rot. Bonds4

About 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde

4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302856) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302856
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccnc(N3CCN(c4ccccc4)CC3)n2)CC1
InChIInChI=1S/C20H24N6O2/c27-16-23-8-10-25(11-9-23)19(28)18-6-7-21-20(22-18)26-14-12-24(13-15-26)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyCSXJJWYFPZPXSW-UHFFFAOYSA-N
XLogP0.72
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302711
4-[6-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345734
4-[6-(4-phenylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carbaldehyde
CID 109116803
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923
N-(2,6-dichlorophenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302813
(2-piperidin-1-ylpyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109298280
4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302890
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302856) is 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccnc(N3CCN(c4ccccc4)CC3)n2)CC1.
What is the InChIKey of 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is CSXJJWYFPZPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c27-16-23-8-10-25(11-9-23)19(28)18-6-7-21-20(22-18)26-14-12-24(13-15-26)17-4-2-1-3-5-17/h1-7,16H,8-15H2.
What are the key properties of 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 380.45 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).