6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one

C15H15N7O2 — CID 70901028

IUPAC6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3cc(N)c4ncc(N)n4n3)cc21
InChIInChI=1S/C15H15N7O2/c1-21-10-4-8(2-3-11(10)24-7-14(21)23)19-13-5-9(16)15-18-6-12(17)22(15)20-13/h2-6H,7,16-17H2,1H3,(H,19,20)
InChIKeyWLEHMBVXIPGMAD-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.99
Rot. Bonds2

About 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one

6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 70901028) has the molecular formula C15H15N7O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID70901028
Molecular FormulaC15H15N7O2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3cc(N)c4ncc(N)n4n3)cc21
InChIInChI=1S/C15H15N7O2/c1-21-10-4-8(2-3-11(10)24-7-14(21)23)19-13-5-9(16)15-18-6-12(17)22(15)20-13/h2-6H,7,16-17H2,1H3,(H,19,20)
InChIKeyWLEHMBVXIPGMAD-UHFFFAOYSA-N
XLogP0.99
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 133428353
4-methyl-6-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,4-benzoxazin-3-one
CID 133328533
6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115202971
6-N-(3-pyridin-3-ylphenyl)imidazo[1,2-b]pyridazine-3,6,8-triamine
CID 70901072
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;ethane
CID 90868639
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
CID 59405589
6-[2-(3-methoxyanilino)-4-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 10338616
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617

Frequently Asked Questions

What is the IUPAC name of 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one (CID 70901028) is 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(Nc3cc(N)c4ncc(N)n4n3)cc21.
What is the InChIKey of 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is WLEHMBVXIPGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2/c1-21-10-4-8(2-3-11(10)24-7-14(21)23)19-13-5-9(16)15-18-6-12(17)22(15)20-13/h2-6H,7,16-17H2,1H3,(H,19,20).
What are the key properties of 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one?
6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 325.33 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,8-diaminoimidazo[1,2-b]pyridazin-6-yl)amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 70901028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).