4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

C20H26N6O2 — CID 109254421

IUPAC4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)cc1
InChIInChI=1S/C20H26N6O2/c1-3-25(4-2)18-7-5-17(6-8-18)23-20-21-13-16(14-22-20)19(28)26-11-9-24(15-27)10-12-26/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,21,22,23)
InChIKeyUWNXQWAXFKTYEM-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.98
Rot. Bonds7

About 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde

4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109254421) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
PubChem CID109254421
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)cc1
InChIInChI=1S/C20H26N6O2/c1-3-25(4-2)18-7-5-17(6-8-18)23-20-21-13-16(14-22-20)19(28)26-11-9-24(15-27)10-12-26/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,21,22,23)
InChIKeyUWNXQWAXFKTYEM-UHFFFAOYSA-N
XLogP1.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249349
4-[2-(1,3-benzodioxol-5-ylamino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254428
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-(2,3-dihydroindol-1-yl)methanone
CID 109266112
N-[4-[[5-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109254112
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-5-carboxamide
CID 109247409
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
4-[2-(2,3-dimethylanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254373
[5-[4-(diethylamino)anilino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109230532
4-[2-(2-propan-2-yloxyanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254405
2-[4-(diethylamino)anilino]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
CID 109251441
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde (CID 109254421) is 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is CCN(CC)c1ccc(Nc2ncc(C(=O)N3CCN(C=O)CC3)cn2)cc1.
What is the InChIKey of 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is UWNXQWAXFKTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-3-25(4-2)18-7-5-17(6-8-18)23-20-21-13-16(14-22-20)19(28)26-11-9-24(15-27)10-12-26/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde?
4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 382.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylamino)anilino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109254421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).