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

C18H21N5O2 — CID 109278795

IUPAC4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)cc(Nc2cnc(C(=O)N3CCN(C=O)CC3)cn2)c1
InChIInChI=1S/C18H21N5O2/c1-13-7-14(2)9-15(8-13)21-17-11-19-16(10-20-17)18(25)23-5-3-22(12-24)4-6-23/h7-12H,3-6H2,1-2H3,(H,20,21)
InChIKeyVBNKPEJVUKAAGS-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.75
Rot. Bonds4

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

4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde (PubChem CID 109278795) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
PubChem CID109278795
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
SMILESCc1cc(C)cc(Nc2cnc(C(=O)N3CCN(C=O)CC3)cn2)c1
InChIInChI=1S/C18H21N5O2/c1-13-7-14(2)9-15(8-13)21-17-11-19-16(10-20-17)18(25)23-5-3-22(12-24)4-6-23/h7-12H,3-6H2,1-2H3,(H,20,21)
InChIKeyVBNKPEJVUKAAGS-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-[5-(4-acetylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278838
4-[5-(3-chloro-4-fluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278818
3,4-dihydro-1H-isoquinolin-2-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109284060
4-[5-(2,3-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278797
4-[5-(2-methylpropylamino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109272937
4-[5-(2,6-difluoroanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278873
1-[4-[5-(3,5-dichloroanilino)pyrazine-2-carbonyl]piperazin-1-yl]ethanone
CID 109279150
4-[5-(2-methoxyanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278823
2,3-dihydroindol-1-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109290400
4-[5-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186970
4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186977
(5-anilinopyrazin-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109278481

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde (CID 109278795) is 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde is Cc1cc(C)cc(Nc2cnc(C(=O)N3CCN(C=O)CC3)cn2)c1.
What is the InChIKey of 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is VBNKPEJVUKAAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-7-14(2)9-15(8-13)21-17-11-19-16(10-20-17)18(25)23-5-3-22(12-24)4-6-23/h7-12H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde?
4-[5-(3,5-dimethylanilino)pyrazine-2-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-[5-(3,5-dimethylanilino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109278795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).