3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one

C22H20N3O3+ — CID 110273693

IUPAC3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESCOc1cccc(-[n+]2c(O)c(Cc3ccccc3)c(=O)n3nc(C)ccc32)c1
InChIInChI=1S/C22H19N3O3/c1-15-11-12-20-24(17-9-6-10-18(14-17)28-2)21(26)19(22(27)25(20)23-15)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3/p+1
InChIKeyGMVKYJWIBDHUAI-UHFFFAOYSA-O
MW374.42 g/mol
LogP2.58
Rot. Bonds4

About 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one

3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one (PubChem CID 110273693) has the molecular formula C22H20N3O3+ and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one.

Molecular Properties

Compound Name3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one
PubChem CID110273693
Molecular FormulaC22H20N3O3+
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one
SMILESCOc1cccc(-[n+]2c(O)c(Cc3ccccc3)c(=O)n3nc(C)ccc32)c1
InChIInChI=1S/C22H19N3O3/c1-15-11-12-20-24(17-9-6-10-18(14-17)28-2)21(26)19(22(27)25(20)23-15)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3/p+1
InChIKeyGMVKYJWIBDHUAI-UHFFFAOYSA-O
XLogP2.58
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 110273567
3-benzoyl-1-[(3-methoxyphenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
CID 50759361
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
3-[(2-chlorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879741
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 54687588
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 68724550
3-[(3-methoxyphenyl)methyl]-7-methyl-1-phenyl-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 53096930
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
6-benzyl-2-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3805401
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The IUPAC name of 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one (CID 110273693) is 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one.
What is the SMILES notation for 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The canonical SMILES for 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one is COc1cccc(-[n+]2c(O)c(Cc3ccccc3)c(=O)n3nc(C)ccc32)c1.
What is the InChIKey of 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one?
The InChIKey is GMVKYJWIBDHUAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O3/c1-15-11-12-20-24(17-9-6-10-18(14-17)28-2)21(26)19(22(27)25(20)23-15)13-16-7-4-3-5-8-16/h3-12,14H,13H2,1-2H3/p+1.
What are the key properties of 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one?
3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one has a molecular weight of 374.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-hydroxy-1-(3-methoxyphenyl)-7-methylpyrimido[1,2-b]pyridazin-1-ium-4-one is sourced from PubChem (CID 110273693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).