5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one

C18H22ClN3O3 — CID 47072413

IUPAC5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(C)cc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C18H22ClN3O3/c1-12-3-4-15(24-2)13(9-12)18(5-7-25-8-6-18)11-20-14-10-21-22-17(23)16(14)19/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22,23)
InChIKeyFAOUFQSUHZPEDG-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.90
Rot. Bonds5

About 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one (PubChem CID 47072413) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
PubChem CID47072413
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(C)cc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C18H22ClN3O3/c1-12-3-4-15(24-2)13(9-12)18(5-7-25-8-6-18)11-20-14-10-21-22-17(23)16(14)19/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22,23)
InChIKeyFAOUFQSUHZPEDG-UHFFFAOYSA-N
XLogP2.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[4-(2-methoxyphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
CID 47072417
5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
CID 51099695
5-chloro-4-[[1-(2-methoxyphenyl)cyclopropyl]methylamino]-1H-pyridazin-6-one
CID 51103349
4-Chloro-5-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 48934024
4-Chloro-2-(2,4-difluorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]pyridazin-3-one
CID 56053580
5-chloro-4-[[2-(2-methoxyphenyl)-2-methylpropyl]amino]-1H-pyridazin-6-one
CID 51097855
4-Chloro-5-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-methylpyridazin-3-one
CID 71886381
4-Chloro-5-[(3-ethyl-4-methoxyphenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 13853912
4-Chloro-2-ethyl-5-[(3-ethyl-4-methoxyphenyl)methylamino]pyridazin-3-one
CID 13853913
4-Chloro-5-[2-(4-methoxyphenyl)ethylamino]-2-ethyl-3(2H)pyridazinone
CID 13987686
2-Tert-butyl-4-chloro-5-[2-(2-methyl-4-pentylphenoxy)ethylamino]pyridazin-3-one
CID 14302931
5-chloro-4-[2-(4-methoxyphenyl)ethylamino]-1H-pyridazin-6-one
CID 26436246

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one (CID 47072413) is 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one is COc1ccc(C)cc1C1(CNc2cn[nH]c(=O)c2Cl)CCOCC1.
What is the InChIKey of 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
The InChIKey is FAOUFQSUHZPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12-3-4-15(24-2)13(9-12)18(5-7-25-8-6-18)11-20-14-10-21-22-17(23)16(14)19/h3-4,9-10H,5-8,11H2,1-2H3,(H2,20,22,23).
What are the key properties of 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one has a molecular weight of 363.85 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 47072413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).