6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H20N4O2 — CID 135908672

IUPAC6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C18H20N4O2/c1-12-4-2-3-5-13(12)10-16-20-17-15(18(23)21-16)11-19-22(17)14-6-8-24-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,20,21,23)
InChIKeyWACVZBXTROSAHY-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.37
Rot. Bonds3

About 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908672) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908672
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C18H20N4O2/c1-12-4-2-3-5-13(12)10-16-20-17-15(18(23)21-16)11-19-22(17)14-6-8-24-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,20,21,23)
InChIKeyWACVZBXTROSAHY-UHFFFAOYSA-N
XLogP2.37
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908546
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912138
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
6-[(3-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908630
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135908590
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137176912
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626
1-(4-fluorocyclohexyl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135862984

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908672) is 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WACVZBXTROSAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-4-2-3-5-13(12)10-16-20-17-15(18(23)21-16)11-19-22(17)14-6-8-24-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,20,21,23).
What are the key properties of 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 324.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).