5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine

C16H20N6O — CID 6410488

IUPAC5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine
SMILESCN1CCN(c2cc3c(nn2)Oc2cc(N)ccc2N3C)CC1
InChIInChI=1S/C16H20N6O/c1-20-5-7-22(8-6-20)15-10-13-16(19-18-15)23-14-9-11(17)3-4-12(14)21(13)2/h3-4,9-10H,5-8,17H2,1-2H3
InChIKeyNGKLMHJPBKDIFN-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.68
Rot. Bonds1

About 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine

5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine (PubChem CID 6410488) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine
PubChem CID6410488
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine
SMILESCN1CCN(c2cc3c(nn2)Oc2cc(N)ccc2N3C)CC1
InChIInChI=1S/C16H20N6O/c1-20-5-7-22(8-6-20)15-10-13-16(19-18-15)23-14-9-11(17)3-4-12(14)21(13)2/h3-4,9-10H,5-8,17H2,1-2H3
InChIKeyNGKLMHJPBKDIFN-UHFFFAOYSA-N
XLogP1.68
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine?
The IUPAC name of 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine (CID 6410488) is 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine.
What is the SMILES notation for 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine?
The canonical SMILES for 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine is CN1CCN(c2cc3c(nn2)Oc2cc(N)ccc2N3C)CC1.
What is the InChIKey of 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine?
The InChIKey is NGKLMHJPBKDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-5-7-22(8-6-20)15-10-13-16(19-18-15)23-14-9-11(17)3-4-12(14)21(13)2/h3-4,9-10H,5-8,17H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine?
5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine has a molecular weight of 312.38 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazin-8-amine is sourced from PubChem (CID 6410488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).