8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

C17H14N4O2S — CID 167503379

IUPAC8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(SC)ncc2-3)cnn1
InChIInChI=1S/C17H14N4O2S/c1-22-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-23-16-14(13)8-18-17(20-16)24-2/h3-8H,9H2,1-2H3
InChIKeyXYKRUPVEAXUEAL-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.22
Rot. Bonds3

About 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine

8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (PubChem CID 167503379) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
PubChem CID167503379
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(SC)ncc2-3)cnn1
InChIInChI=1S/C17H14N4O2S/c1-22-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-23-16-14(13)8-18-17(20-16)24-2/h3-8H,9H2,1-2H3
InChIKeyXYKRUPVEAXUEAL-UHFFFAOYSA-N
XLogP3.22
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(6-methoxypyridazin-4-yl)-3-methylsulfonyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503304
3-chloro-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[4,3-c]pyridine
CID 167503179
8-bromo-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503185
8-[(E)-3-methoxyprop-1-enyl]-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine
CID 167503117
1-[8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]-N-propan-2-ylpiperidin-4-amine
CID 167503356
3-[(3R,5S)-3-cyclopropyl-5-methylpiperazin-1-yl]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 172537092
8-(6-methoxypyridazin-4-yl)-N-methyl-N-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-isochromeno[3,4-b]pyridin-3-amine
CID 172537126
3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
CID 167503361
N-methyl-8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-d]pyrimidin-3-amine
CID 167503098
5-(6-methoxypyridazin-4-yl)-2-methylphenol
CID 155407230
3-[[(1S,5R)-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-8-(5-methyl-1,3-thiazol-2-yl)-6H-isochromeno[3,4-b]pyridine
CID 168725174
5-(6-methoxypyridazin-4-yl)-2-[6-(methylamino)pyridazin-3-yl]phenol
CID 155041644

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The IUPAC name of 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine (CID 167503379) is 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine.
What is the SMILES notation for 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The canonical SMILES for 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is COc1cc(-c2ccc3c(c2)COc2nc(SC)ncc2-3)cnn1.
What is the InChIKey of 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
The InChIKey is XYKRUPVEAXUEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-22-15-6-11(7-19-21-15)10-3-4-13-12(5-10)9-23-16-14(13)8-18-17(20-16)24-2/h3-8H,9H2,1-2H3.
What are the key properties of 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine?
8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine has a molecular weight of 338.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyridazin-4-yl)-3-methylsulfanyl-6H-isochromeno[3,4-d]pyrimidine is sourced from PubChem (CID 167503379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).