4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

C21H26N6O2 — CID 109302704

IUPAC4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(C(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C21H26N6O2/c28-17-25-10-14-27(15-11-25)21-22-7-6-19(23-21)20(29)26-12-8-24(9-13-26)16-18-4-2-1-3-5-18/h1-7,17H,8-16H2
InChIKeyVLORJJOSDKPLIZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP0.71
Rot. Bonds5

About 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 109302704) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID109302704
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(C(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C21H26N6O2/c28-17-25-10-14-27(15-11-25)21-22-7-6-19(23-21)20(29)26-12-8-24(9-13-26)16-18-4-2-1-3-5-18/h1-7,17H,8-16H2
InChIKeyVLORJJOSDKPLIZ-UHFFFAOYSA-N
XLogP0.71
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.71
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

[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302856
(4-benzylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309444
2-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109309414
4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302711
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
(4-benzylpiperazin-1-yl)-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109309443
2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109309418
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
(4-benzylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109302082
2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309435

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 109302704) is 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nccc(C(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1.
What is the InChIKey of 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is VLORJJOSDKPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-17-25-10-14-27(15-11-25)21-22-7-6-19(23-21)20(29)26-12-8-24(9-13-26)16-18-4-2-1-3-5-18/h1-7,17H,8-16H2.
What are the key properties of 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 394.48 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).