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

C18H21N5O2 — CID 109302900

IUPAC4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCc1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H21N5O2/c1-2-14-3-5-15(6-4-14)20-18-19-8-7-16(21-18)17(25)23-11-9-22(13-24)10-12-23/h3-8,13H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyUHZLUVRAYFFOTQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.70
Rot. Bonds5

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

4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302900) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302900
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCc1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H21N5O2/c1-2-14-3-5-15(6-4-14)20-18-19-8-7-16(21-18)17(25)23-11-9-22(13-24)10-12-23/h3-8,13H,2,9-12H2,1H3,(H,19,20,21)
InChIKeyUHZLUVRAYFFOTQ-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302844
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
2,3-dihydroindol-1-yl-[2-(4-ethylanilino)pyrimidin-4-yl]methanone
CID 109314466
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302900) is 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CCc1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)cc1.
What is the InChIKey of 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is UHZLUVRAYFFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-14-3-5-15(6-4-14)20-18-19-8-7-16(21-18)17(25)23-11-9-22(13-24)10-12-23/h3-8,13H,2,9-12H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).