4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one

C21H16N4O2 — CID 134814172

IUPAC4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one
SMILESC=C1N=NC(=O)C(C)=C1c1ccc(Oc2nccc3ncccc23)cc1C
InChIInChI=1S/C21H16N4O2/c1-12-11-15(27-21-17-5-4-9-22-18(17)8-10-23-21)6-7-16(12)19-13(2)20(26)25-24-14(19)3/h4-11H,3H2,1-2H3
InChIKeyKVVOLHCVAAGCCS-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.01
Rot. Bonds3

About 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one

4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one (PubChem CID 134814172) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one
PubChem CID134814172
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one
SMILESC=C1N=NC(=O)C(C)=C1c1ccc(Oc2nccc3ncccc23)cc1C
InChIInChI=1S/C21H16N4O2/c1-12-11-15(27-21-17-5-4-9-22-18(17)8-10-23-21)6-7-16(12)19-13(2)20(26)25-24-14(19)3/h4-11H,3H2,1-2H3
InChIKeyKVVOLHCVAAGCCS-UHFFFAOYSA-N
XLogP5.01
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one?
The IUPAC name of 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one (CID 134814172) is 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one is C=C1N=NC(=O)C(C)=C1c1ccc(Oc2nccc3ncccc23)cc1C.
What is the InChIKey of 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one?
The InChIKey is KVVOLHCVAAGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-12-11-15(27-21-17-5-4-9-22-18(17)8-10-23-21)6-7-16(12)19-13(2)20(26)25-24-14(19)3/h4-11H,3H2,1-2H3.
What are the key properties of 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one?
4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one has a molecular weight of 356.39 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylidene-5-[2-methyl-4-(1,6-naphthyridin-5-yloxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 134814172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).