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

C17H18N4O2 — CID 135908600

IUPAC6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22)
InChIKeyHACIQJUXQZLQEN-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.06
Rot. Bonds3

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

6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908600) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908600
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22)
InChIKeyHACIQJUXQZLQEN-UHFFFAOYSA-N
XLogP2.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908600) is 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HACIQJUXQZLQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22).
What are the key properties of 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 310.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).