4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one

C13H20BrN3O4 — CID 106300263

IUPAC4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C13H20BrN3O4/c1-20-7-4-17-12(19)11(14)10(8-15-17)16-13(9-18)2-5-21-6-3-13/h8,16,18H,2-7,9H2,1H3
InChIKeyMJPDLTMBFKTSTP-UHFFFAOYSA-N
MW362.22 g/mol
LogP0.61
Rot. Bonds6

About 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one

4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 106300263) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID106300263
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Name4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C13H20BrN3O4/c1-20-7-4-17-12(19)11(14)10(8-15-17)16-13(9-18)2-5-21-6-3-13/h8,16,18H,2-7,9H2,1H3
InChIKeyMJPDLTMBFKTSTP-UHFFFAOYSA-N
XLogP0.61
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-ethyl-5-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridazin-3-one
CID 106300170
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
CID 114170435
4-bromo-2-(2-hydroxyethyl)-5-[[1-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 114437211
4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-chloro-2-(2-methoxyethyl)-5-[(4-methyloxan-4-yl)methylamino]pyridazin-3-one
CID 103742961
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-2-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433463
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 114439586

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 106300263) is 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is MJPDLTMBFKTSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-20-7-4-17-12(19)11(14)10(8-15-17)16-13(9-18)2-5-21-6-3-13/h8,16,18H,2-7,9H2,1H3.
What are the key properties of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 362.22 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 106300263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).