4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde

C18H14ClFN4O — CID 90020140

IUPAC4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde
SMILESNc1ncc(-c2ccc(C=O)cc2)nc1NCc1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN4O/c19-14-2-1-3-15(20)13(14)8-23-18-17(21)22-9-16(24-18)12-6-4-11(10-25)5-7-12/h1-7,9-10H,8H2,(H2,21,22)(H,23,24)
InChIKeyLSHPNWBLHGTUGC-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.94
Rot. Bonds5

About 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde

4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde (PubChem CID 90020140) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde
PubChem CID90020140
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde
SMILESNc1ncc(-c2ccc(C=O)cc2)nc1NCc1c(F)cccc1Cl
InChIInChI=1S/C18H14ClFN4O/c19-14-2-1-3-15(20)13(14)8-23-18-17(21)22-9-16(24-18)12-6-4-11(10-25)5-7-12/h1-7,9-10H,8H2,(H2,21,22)(H,23,24)
InChIKeyLSHPNWBLHGTUGC-UHFFFAOYSA-N
XLogP3.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde?
The IUPAC name of 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde (CID 90020140) is 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde?
The canonical SMILES for 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde is Nc1ncc(-c2ccc(C=O)cc2)nc1NCc1c(F)cccc1Cl.
What is the InChIKey of 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde?
The InChIKey is LSHPNWBLHGTUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c19-14-2-1-3-15(20)13(14)8-23-18-17(21)22-9-16(24-18)12-6-4-11(10-25)5-7-12/h1-7,9-10H,8H2,(H2,21,22)(H,23,24).
What are the key properties of 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde?
4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde has a molecular weight of 356.79 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[(2-chloro-6-fluorophenyl)methylamino]pyrazin-2-yl]benzaldehyde is sourced from PubChem (CID 90020140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).