N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide

C17H19BrN4O2 — CID 113048072

IUPACN-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide
SMILESCc1ccc(Nc2ccc(NC(=O)C3CCOCC3)nn2)cc1Br
InChIInChI=1S/C17H19BrN4O2/c1-11-2-3-13(10-14(11)18)19-15-4-5-16(22-21-15)20-17(23)12-6-8-24-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyRMAULMHWOYIVQF-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.66
Rot. Bonds4

About N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide

N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide (PubChem CID 113048072) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide
PubChem CID113048072
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC NameN-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide
SMILESCc1ccc(Nc2ccc(NC(=O)C3CCOCC3)nn2)cc1Br
InChIInChI=1S/C17H19BrN4O2/c1-11-2-3-13(10-14(11)18)19-15-4-5-16(22-21-15)20-17(23)12-6-8-24-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,19,21)(H,20,22,23)
InChIKeyRMAULMHWOYIVQF-UHFFFAOYSA-N
XLogP3.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(3-bromo-4-methylanilino)-3-pyridinyl]cyclobutanecarboxamide
CID 113019263
methyl N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]carbamate
CID 113048068
N-[6-(4-piperidin-1-ylanilino)pyridazin-3-yl]oxane-4-carboxamide
CID 113049774
6-(3-fluoro-4-methylanilino)-N-(oxan-4-yl)pyridazine-3-carboxamide
CID 133381848
1-[6-(4-bromo-3-methylanilino)pyridazin-3-yl]-3-cyclopropylurea
CID 113050196
N-[4-[(5-methyl-1,2-oxazol-3-yl)amino]phenyl]oxane-4-carboxamide
CID 112990399
N-[6-(3,4-dichloroanilino)pyridazin-3-yl]cyclopropanecarboxamide
CID 113050746
N-[6-(4-bromo-2-methylanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113021511
N-[6-(4-acetamidoanilino)pyridazin-3-yl]cyclopropanecarboxamide
CID 113049270
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-(3-iodo-4-methylphenyl)oxane-4-carboxamide
CID 31969171
N-[6-(4-methylanilino)pyridazin-3-yl]cyclohexanecarboxamide
CID 113045805

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide (CID 113048072) is N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide is Cc1ccc(Nc2ccc(NC(=O)C3CCOCC3)nn2)cc1Br.
What is the InChIKey of N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide?
The InChIKey is RMAULMHWOYIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-11-2-3-13(10-14(11)18)19-15-4-5-16(22-21-15)20-17(23)12-6-8-24-9-7-12/h2-5,10,12H,6-9H2,1H3,(H,19,21)(H,20,22,23).
What are the key properties of N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide?
N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide has a molecular weight of 391.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-bromo-4-methylanilino)pyridazin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 113048072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).