6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

C13H17N5O2 — CID 137271998

IUPAC6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1N/C(=N\CC(O)c2ccccc2)NC2NNCC12
InChIInChI=1S/C13H17N5O2/c19-10(8-4-2-1-3-5-8)7-14-13-16-11-9(6-15-18-11)12(20)17-13/h1-5,9-11,15,18-19H,6-7H2,(H2,14,16,17,20)
InChIKeyIJQAOKZLYCLPDY-UHFFFAOYSA-N
MW275.31 g/mol
LogP-1.15
Rot. Bonds3

About 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 137271998) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID137271998
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1N/C(=N\CC(O)c2ccccc2)NC2NNCC12
InChIInChI=1S/C13H17N5O2/c19-10(8-4-2-1-3-5-8)7-14-13-16-11-9(6-15-18-11)12(20)17-13/h1-5,9-11,15,18-19H,6-7H2,(H2,14,16,17,20)
InChIKeyIJQAOKZLYCLPDY-UHFFFAOYSA-N
XLogP-1.15
TPSA97.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (CID 137271998) is 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is O=C1N/C(=N\CC(O)c2ccccc2)NC2NNCC12.
What is the InChIKey of 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is IJQAOKZLYCLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c19-10(8-4-2-1-3-5-8)7-14-13-16-11-9(6-15-18-11)12(20)17-13/h1-5,9-11,15,18-19H,6-7H2,(H2,14,16,17,20).
What are the key properties of 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 275.31 g/mol, XLogP of -1.15, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-phenylethyl)imino-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137271998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).