2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

C20H23N3O2 — CID 165023400

IUPAC2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(C)cc2O)c2ccncc12
InChIInChI=1S/C20H23N3O2/c1-13-5-6-15(18(24)11-13)19-14-8-10-21-12-16(14)17(22-23-19)7-9-20(2,3)25-4/h5-6,8,10-12,24H,7,9H2,1-4H3
InChIKeySLIYMHRCXRRGCO-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (PubChem CID 165023400) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
PubChem CID165023400
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCOC(C)(C)CCc1nnc(-c2ccc(C)cc2O)c2ccncc12
InChIInChI=1S/C20H23N3O2/c1-13-5-6-15(18(24)11-13)19-14-8-10-21-12-16(14)17(22-23-19)7-9-20(2,3)25-4/h5-6,8,10-12,24H,7,9H2,1-4H3
InChIKeySLIYMHRCXRRGCO-UHFFFAOYSA-N
XLogP4.06
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165003690
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171057776
4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine
CID 165003688
5-methyl-2-[4-[2-(4-methylmorpholin-2-yl)ethyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165024940
2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 178140888
5-chloro-2-[4-[2-[(2R)-4-methylmorpholin-2-yl]ethyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167555748
2-[4-[(2-hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166456152
2-(4-bromophthalazin-1-yl)-5-methylphenol
CID 166151465
5-chloro-2-[4-[[(3S)-oxolan-3-yl]methyl]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 165036763
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
5-chloro-2-[4-(iodoamino)pyrido[3,4-d]pyridazin-1-yl]phenol
CID 167041348
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (CID 165023400) is 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is COC(C)(C)CCc1nnc(-c2ccc(C)cc2O)c2ccncc12.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The InChIKey is SLIYMHRCXRRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-5-6-15(18(24)11-13)19-14-8-10-21-12-16(14)17(22-23-19)7-9-20(2,3)25-4/h5-6,8,10-12,24H,7,9H2,1-4H3.
What are the key properties of 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol has a molecular weight of 337.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is sourced from PubChem (CID 165023400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).