ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde

C24H31N5O — CID 145297899

IUPACethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde
SMILESCC.CN1CCNCC1.Cc1cncc(-c2cncc(-c3ccc(C=O)cc3)n2)c1
InChIInChI=1S/C17H13N3O.C5H12N2.C2H6/c1-12-6-15(8-18-7-12)17-10-19-9-16(20-17)14-4-2-13(11-21)3-5-14;1-7-4-2-6-3-5-7;1-2/h2-11H,1H3;6H,2-5H2,1H3;1-2H3
InChIKeyGOFFUHMLNHXRBN-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.87
Rot. Bonds3

About ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde

ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde (PubChem CID 145297899) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde.

Molecular Properties

Compound Nameethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde
PubChem CID145297899
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Nameethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde
SMILESCC.CN1CCNCC1.Cc1cncc(-c2cncc(-c3ccc(C=O)cc3)n2)c1
InChIInChI=1S/C17H13N3O.C5H12N2.C2H6/c1-12-6-15(8-18-7-12)17-10-19-9-16(20-17)14-4-2-13(11-21)3-5-14;1-7-4-2-6-3-5-7;1-2/h2-11H,1H3;6H,2-5H2,1H3;1-2H3
InChIKeyGOFFUHMLNHXRBN-UHFFFAOYSA-N
XLogP3.87
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde?
The IUPAC name of ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde (CID 145297899) is ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde.
What is the SMILES notation for ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde?
The canonical SMILES for ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde is CC.CN1CCNCC1.Cc1cncc(-c2cncc(-c3ccc(C=O)cc3)n2)c1.
What is the InChIKey of ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde?
The InChIKey is GOFFUHMLNHXRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C5H12N2.C2H6/c1-12-6-15(8-18-7-12)17-10-19-9-16(20-17)14-4-2-13(11-21)3-5-14;1-7-4-2-6-3-5-7;1-2/h2-11H,1H3;6H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde?
ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde has a molecular weight of 405.55 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpiperazine;4-[6-(5-methyl-3-pyridinyl)pyrazin-2-yl]benzaldehyde is sourced from PubChem (CID 145297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).