9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine

C19H14BrClN4 — CID 59375549

IUPAC9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine
SMILESCc1cc2nc(NCc3ccccn3)c3ccc(Br)cc3c2c(Cl)n1
InChIInChI=1S/C19H14BrClN4/c1-11-8-16-17(18(21)24-11)15-9-12(20)5-6-14(15)19(25-16)23-10-13-4-2-3-7-22-13/h2-9H,10H2,1H3,(H,23,25)
InChIKeyWFGXFBTTWOQQHS-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.51
Rot. Bonds3

About 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine

9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine (PubChem CID 59375549) has the molecular formula C19H14BrClN4 and a molecular weight of 413.71 g/mol. Its IUPAC name is 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine.

Molecular Properties

Compound Name9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine
PubChem CID59375549
Molecular FormulaC19H14BrClN4
Molecular Weight413.71 g/mol
Exact Mass412.01
IUPAC Name9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine
SMILESCc1cc2nc(NCc3ccccn3)c3ccc(Br)cc3c2c(Cl)n1
InChIInChI=1S/C19H14BrClN4/c1-11-8-16-17(18(21)24-11)15-9-12(20)5-6-14(15)19(25-16)23-10-13-4-2-3-7-22-13/h2-9H,10H2,1H3,(H,23,25)
InChIKeyWFGXFBTTWOQQHS-UHFFFAOYSA-N
XLogP5.51
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine?
The IUPAC name of 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine (CID 59375549) is 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine.
What is the SMILES notation for 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine?
The canonical SMILES for 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine is Cc1cc2nc(NCc3ccccn3)c3ccc(Br)cc3c2c(Cl)n1.
What is the InChIKey of 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine?
The InChIKey is WFGXFBTTWOQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4/c1-11-8-16-17(18(21)24-11)15-9-12(20)5-6-14(15)19(25-16)23-10-13-4-2-3-7-22-13/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine?
9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine has a molecular weight of 413.71 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c][1,6]naphthyridin-6-amine is sourced from PubChem (CID 59375549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).