6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride

C7H9Cl2N3O2 — CID 122163623

IUPAC6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ncc2c(n1)CNC2
InChIInChI=1S/C7H7N3O2.2ClH/c11-7(12)6-9-2-4-1-8-3-5(4)10-6;;/h2,8H,1,3H2,(H,11,12);2*1H
InChIKeyZWUXEFOTFZCAOU-UHFFFAOYSA-N
MW238.07 g/mol
LogP0.62
Rot. Bonds1

About 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride

6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride (PubChem CID 122163623) has the molecular formula C7H9Cl2N3O2 and a molecular weight of 238.07 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride
PubChem CID122163623
Molecular FormulaC7H9Cl2N3O2
Molecular Weight238.07 g/mol
Exact Mass237.01
IUPAC Name6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ncc2c(n1)CNC2
InChIInChI=1S/C7H7N3O2.2ClH/c11-7(12)6-9-2-4-1-8-3-5(4)10-6;;/h2,8H,1,3H2,(H,11,12);2*1H
InChIKeyZWUXEFOTFZCAOU-UHFFFAOYSA-N
XLogP0.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride (CID 122163623) is 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ncc2c(n1)CNC2.
What is the InChIKey of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride?
The InChIKey is ZWUXEFOTFZCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2.2ClH/c11-7(12)6-9-2-4-1-8-3-5(4)10-6;;/h2,8H,1,3H2,(H,11,12);2*1H.
What are the key properties of 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride?
6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride has a molecular weight of 238.07 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 122163623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).