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

C17H19N5O2 — CID 109302890

IUPAC4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCN(c1ccccc1)c1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H19N5O2/c1-20(14-5-3-2-4-6-14)17-18-8-7-15(19-17)16(24)22-11-9-21(13-23)10-12-22/h2-8,13H,9-12H2,1H3
InChIKeyCYJRTNZQACWADU-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.16
Rot. Bonds4

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

4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302890) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302890
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCN(c1ccccc1)c1nccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H19N5O2/c1-20(14-5-3-2-4-6-14)17-18-8-7-15(19-17)16(24)22-11-9-21(13-23)10-12-22/h2-8,13H,9-12H2,1H3
InChIKeyCYJRTNZQACWADU-UHFFFAOYSA-N
XLogP1.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]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

azepan-1-yl-[2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109313290
[2-(N-methylanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300595
[2-(N-methylanilino)pyrimidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310584
4-[2-(4-phenylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302856
[2-(N-benzylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302332
N-ethyl-2-(4-formylpiperazine-1-carbonyl)-N-phenylpyridine-4-carboxamide
CID 109084799
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302890) is 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CN(c1ccccc1)c1nccc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is CYJRTNZQACWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-20(14-5-3-2-4-6-14)17-18-8-7-15(19-17)16(24)22-11-9-21(13-23)10-12-22/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 325.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).