5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde

C10H14ClN3O — CID 86648992

IUPAC5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde
SMILESCCC(C)N(C)c1cnc(C=O)c(Cl)n1
InChIInChI=1S/C10H14ClN3O/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9/h5-7H,4H2,1-3H3
InChIKeyGGNLJXHBCHIYDD-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.18
Rot. Bonds4

About 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde

5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde (PubChem CID 86648992) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde
PubChem CID86648992
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde
SMILESCCC(C)N(C)c1cnc(C=O)c(Cl)n1
InChIInChI=1S/C10H14ClN3O/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9/h5-7H,4H2,1-3H3
InChIKeyGGNLJXHBCHIYDD-UHFFFAOYSA-N
XLogP2.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde?
The IUPAC name of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde (CID 86648992) is 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde?
The canonical SMILES for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde is CCC(C)N(C)c1cnc(C=O)c(Cl)n1.
What is the InChIKey of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde?
The InChIKey is GGNLJXHBCHIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-4-7(2)14(3)9-5-12-8(6-15)10(11)13-9/h5-7H,4H2,1-3H3.
What are the key properties of 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde?
5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde has a molecular weight of 227.69 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butan-2-yl(methyl)amino]-3-chloropyrazine-2-carbaldehyde is sourced from PubChem (CID 86648992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).