3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine

C13H13ClN4 — CID 147408052

IUPAC3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(=C(C)N)c1cnc2ccc(Cl)nc2c1
InChIInChI=1S/C13H13ClN4/c1-8(15)10(7-16-2)9-5-12-11(17-6-9)3-4-13(14)18-12/h3-7H,15H2,1-2H3/b10-8?,16-7+
InChIKeyUWILWURKXBMXET-LITAPJBQSA-N
MW260.73 g/mol
LogP2.67
Rot. Bonds2

About 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine

3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine (PubChem CID 147408052) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine.

Molecular Properties

Compound Name3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine
PubChem CID147408052
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine
SMILESC/N=C/C(=C(C)N)c1cnc2ccc(Cl)nc2c1
InChIInChI=1S/C13H13ClN4/c1-8(15)10(7-16-2)9-5-12-11(17-6-9)3-4-13(14)18-12/h3-7H,15H2,1-2H3/b10-8?,16-7+
InChIKeyUWILWURKXBMXET-LITAPJBQSA-N
XLogP2.67
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine?
The IUPAC name of 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine (CID 147408052) is 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine.
What is the SMILES notation for 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine?
The canonical SMILES for 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine is C/N=C/C(=C(C)N)c1cnc2ccc(Cl)nc2c1.
What is the InChIKey of 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine?
The InChIKey is UWILWURKXBMXET-LITAPJBQSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-8(15)10(7-16-2)9-5-12-11(17-6-9)3-4-13(14)18-12/h3-7H,15H2,1-2H3/b10-8?,16-7+.
What are the key properties of 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine?
3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine has a molecular weight of 260.73 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,5-naphthyridin-3-yl)-4-methyliminobut-2-en-2-amine is sourced from PubChem (CID 147408052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).