6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile

C7H4N4 — CID 175804931

IUPAC6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1ncnc2c[nH]cc12
InChIInChI=1S/C7H4N4/c8-1-6-5-2-9-3-7(5)11-4-10-6/h2-4,9H
InChIKeyFHQNPQHEWRLSQG-UHFFFAOYSA-N
MW144.14 g/mol
LogP0.83
Rot. Bonds

About 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile

6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 175804931) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID175804931
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Name6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1ncnc2c[nH]cc12
InChIInChI=1S/C7H4N4/c8-1-6-5-2-9-3-7(5)11-4-10-6/h2-4,9H
InChIKeyFHQNPQHEWRLSQG-UHFFFAOYSA-N
XLogP0.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile (CID 175804931) is 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1ncnc2c[nH]cc12.
What is the InChIKey of 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is FHQNPQHEWRLSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c8-1-6-5-2-9-3-7(5)11-4-10-6/h2-4,9H.
What are the key properties of 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile?
6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 144.14 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-pyrrolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175804931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).