6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde

C8H9N3O2 — CID 83862948

IUPAC6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde
SMILESCN1Cc2[nH]c(=O)nc(C=O)c2C1
InChIInChI=1S/C8H9N3O2/c1-11-2-5-6(3-11)9-8(13)10-7(5)4-12/h4H,2-3H2,1H3,(H,9,10,13)
InChIKeyGEBRTNSNPJSYNR-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.47
Rot. Bonds1

About 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde

6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde (PubChem CID 83862948) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde
PubChem CID83862948
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde
SMILESCN1Cc2[nH]c(=O)nc(C=O)c2C1
InChIInChI=1S/C8H9N3O2/c1-11-2-5-6(3-11)9-8(13)10-7(5)4-12/h4H,2-3H2,1H3,(H,9,10,13)
InChIKeyGEBRTNSNPJSYNR-UHFFFAOYSA-N
XLogP-0.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde (CID 83862948) is 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde is CN1Cc2[nH]c(=O)nc(C=O)c2C1.
What is the InChIKey of 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The InChIKey is GEBRTNSNPJSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-11-2-5-6(3-11)9-8(13)10-7(5)4-12/h4H,2-3H2,1H3,(H,9,10,13).
What are the key properties of 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde has a molecular weight of 179.18 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83862948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).