3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride

C6H8ClN3O — CID 135534591

IUPAC3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]cnc2c1CNC2
InChIInChI=1S/C6H7N3O.ClH/c10-6-4-1-7-2-5(4)8-3-9-6;/h3,7H,1-2H2,(H,8,9,10);1H
InChIKeyIJSQLPNYHOZZAJ-UHFFFAOYSA-N
MW173.60 g/mol
LogP-0.21
Rot. Bonds

About 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride

3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 135534591) has the molecular formula C6H8ClN3O and a molecular weight of 173.60 g/mol. Its IUPAC name is 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
PubChem CID135534591
Molecular FormulaC6H8ClN3O
Molecular Weight173.60 g/mol
Exact Mass173.04
IUPAC Name3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]cnc2c1CNC2
InChIInChI=1S/C6H7N3O.ClH/c10-6-4-1-7-2-5(4)8-3-9-6;/h3,7H,1-2H2,(H,8,9,10);1H
InChIKeyIJSQLPNYHOZZAJ-UHFFFAOYSA-N
XLogP-0.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride (CID 135534591) is 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride is Cl.O=c1[nH]cnc2c1CNC2.
What is the InChIKey of 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride?
The InChIKey is IJSQLPNYHOZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O.ClH/c10-6-4-1-7-2-5(4)8-3-9-6;/h3,7H,1-2H2,(H,8,9,10);1H.
What are the key properties of 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride?
3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 173.60 g/mol, XLogP of -0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 135534591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).