4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C18H21N5O2 — CID 109254373

IUPAC4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1C
InChIInChI=1S/C18H21N5O2/c1-13-4-3-5-16(14(13)2)21-18-19-10-15(11-20-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyOQNQUTFQHOQQCE-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.75
Rot. Bonds4

About 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254373) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254373
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1C
InChIInChI=1S/C18H21N5O2/c1-13-4-3-5-16(14(13)2)21-18-19-10-15(11-20-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21)
InChIKeyOQNQUTFQHOQQCE-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.75
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

4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254405
4-[5-(2,3-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278797
4-[2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326479
N-(2,3-dimethylphenyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084687
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[2-(2-methylanilino)pyrimidin-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109261992
4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254305
[2-(2,6-dimethylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261125
4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254421
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254373) is 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is Cc1cccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)c1C.
What is the InChIKey of 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is OQNQUTFQHOQQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-4-3-5-16(14(13)2)21-18-19-10-15(11-20-18)17(25)23-8-6-22(12-24)7-9-23/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).