2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide

C15H16BrN5O3 — CID 168979852

IUPAC2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide
SMILESC=C/N=C(\N=C)NC(=O)Cn1nc(C(C)C)c2oc(Br)cc2c1=O
InChIInChI=1S/C15H16BrN5O3/c1-5-18-15(17-4)19-11(22)7-21-14(23)9-6-10(16)24-13(9)12(20-21)8(2)3/h5-6,8H,1,4,7H2,2-3H3,(H,18,19,22)
InChIKeyHYVREIJVJNLZIM-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.19
Rot. Bonds4

About 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide

2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide (PubChem CID 168979852) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide
PubChem CID168979852
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Name2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide
SMILESC=C/N=C(\N=C)NC(=O)Cn1nc(C(C)C)c2oc(Br)cc2c1=O
InChIInChI=1S/C15H16BrN5O3/c1-5-18-15(17-4)19-11(22)7-21-14(23)9-6-10(16)24-13(9)12(20-21)8(2)3/h5-6,8H,1,4,7H2,2-3H3,(H,18,19,22)
InChIKeyHYVREIJVJNLZIM-UHFFFAOYSA-N
XLogP2.19
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3,6-difluoro-2-pyridinyl)acetamide
CID 170318430
ethyl 2-[[2-(2-cyclopropyl-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)acetyl]amino]pyrimidine-5-carboxylate
CID 168980050
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-(6-bromo-8-fluoro-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731916
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)acetamide
CID 170318405
2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(2-methylpyrazol-3-yl)acetamide
CID 170368979
2-[5-oxo-8-propan-2-yl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-6-yl]-N-pyrimidin-2-ylacetamide
CID 176648399
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
N-[(1S)-1-cyclobutylethyl]-2-(6-methyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetamide
CID 170370128
2-(2-cyclopropyl-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 172632646
2-[4-amino-5-(cyclopropylmethyliminomethyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 170077984
N-(5,5-difluoropent-1-en-2-yl)-2-[4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetamide
CID 164914142

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide?
The IUPAC name of 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide (CID 168979852) is 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide is C=C/N=C(\N=C)NC(=O)Cn1nc(C(C)C)c2oc(Br)cc2c1=O.
What is the InChIKey of 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide?
The InChIKey is HYVREIJVJNLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-5-18-15(17-4)19-11(22)7-21-14(23)9-6-10(16)24-13(9)12(20-21)8(2)3/h5-6,8H,1,4,7H2,2-3H3,(H,18,19,22).
What are the key properties of 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide?
2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide has a molecular weight of 394.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-oxo-7-propan-2-ylfuro[2,3-d]pyridazin-5-yl)-N-(N'-ethenyl-N-methylidenecarbamimidoyl)acetamide is sourced from PubChem (CID 168979852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).