2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide

C14H18ClN3O4 — CID 166147638

IUPAC2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide
SMILESCn1nc(Cl)c(CO)c(CC(=O)NC23COC(C)(C2)C3)c1=O
InChIInChI=1S/C14H18ClN3O4/c1-13-5-14(6-13,7-22-13)16-10(20)3-8-9(4-19)11(15)17-18(2)12(8)21/h19H,3-7H2,1-2H3,(H,16,20)
InChIKeyAGIZQCFPGWBTFT-UHFFFAOYSA-N
MW327.77 g/mol
LogP-0.09
Rot. Bonds4

About 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide

2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide (PubChem CID 166147638) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide
PubChem CID166147638
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide
SMILESCn1nc(Cl)c(CO)c(CC(=O)NC23COC(C)(C2)C3)c1=O
InChIInChI=1S/C14H18ClN3O4/c1-13-5-14(6-13,7-22-13)16-10(20)3-8-9(4-19)11(15)17-18(2)12(8)21/h19H,3-7H2,1-2H3,(H,16,20)
InChIKeyAGIZQCFPGWBTFT-UHFFFAOYSA-N
XLogP-0.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(difluoromethyl)oxolan-3-yl]acetamide
CID 166147688
2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-[3-(trifluoromethyl)oxolan-3-yl]acetamide
CID 170776015

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide?
The IUPAC name of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide (CID 166147638) is 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide.
What is the SMILES notation for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide?
The canonical SMILES for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide is Cn1nc(Cl)c(CO)c(CC(=O)NC23COC(C)(C2)C3)c1=O.
What is the InChIKey of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide?
The InChIKey is AGIZQCFPGWBTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-13-5-14(6-13,7-22-13)16-10(20)3-8-9(4-19)11(15)17-18(2)12(8)21/h19H,3-7H2,1-2H3,(H,16,20).
What are the key properties of 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide?
2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide has a molecular weight of 327.77 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)acetamide is sourced from PubChem (CID 166147638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).