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

C21H28N6O2 — CID 109302967

IUPAC4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C21H28N6O2/c1-4-26(5-2)17-6-7-18(16(3)14-17)23-21-22-9-8-19(24-21)20(29)27-12-10-25(15-28)11-13-27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)
InChIKeyKBJMIZGEYGLBOZ-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.29
Rot. Bonds7

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

4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109302967) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID109302967
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCCN(CC)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)c(C)c1
InChIInChI=1S/C21H28N6O2/c1-4-26(5-2)17-6-7-18(16(3)14-17)23-21-22-9-8-19(24-21)20(29)27-12-10-25(15-28)11-13-27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)
InChIKeyKBJMIZGEYGLBOZ-UHFFFAOYSA-N
XLogP2.29
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.29
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)-2-methylanilino]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300688
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
azepan-1-yl-[2-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-4-yl]methanone
CID 109334514
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
4-[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302903
[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
2-anilino-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109313491
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde (CID 109302967) is 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is CCN(CC)c1ccc(Nc2nccc(C(=O)N3CCN(C=O)CC3)n2)c(C)c1.
What is the InChIKey of 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is KBJMIZGEYGLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-26(5-2)17-6-7-18(16(3)14-17)23-21-22-9-8-19(24-21)20(29)27-12-10-25(15-28)11-13-27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[2-[4-(diethylamino)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 396.50 g/mol, XLogP of 2.29, 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)-2-methylanilino]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109302967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).