6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde

C9H11N3OS — CID 83871725

IUPAC6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde
SMILESCSc1nc(C=O)c2c(n1)CN(C)C2
InChIInChI=1S/C9H11N3OS/c1-12-3-6-7(4-12)10-9(14-2)11-8(6)5-13/h5H,3-4H2,1-2H3
InChIKeySSSLWHYMKSRZJI-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.96
Rot. Bonds2

About 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde

6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde (PubChem CID 83871725) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde
PubChem CID83871725
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde
SMILESCSc1nc(C=O)c2c(n1)CN(C)C2
InChIInChI=1S/C9H11N3OS/c1-12-3-6-7(4-12)10-9(14-2)11-8(6)5-13/h5H,3-4H2,1-2H3
InChIKeySSSLWHYMKSRZJI-UHFFFAOYSA-N
XLogP0.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde (CID 83871725) is 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde is CSc1nc(C=O)c2c(n1)CN(C)C2.
What is the InChIKey of 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
The InChIKey is SSSLWHYMKSRZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-12-3-6-7(4-12)10-9(14-2)11-8(6)5-13/h5H,3-4H2,1-2H3.
What are the key properties of 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde?
6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde has a molecular weight of 209.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83871725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).