1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine

C13H20N4O2S2 — CID 14953151

IUPAC1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESCCOC(Cn1ncc2c(SC)nc(SC)nc21)OCC
InChIInChI=1S/C13H20N4O2S2/c1-5-18-10(19-6-2)8-17-11-9(7-14-17)12(20-3)16-13(15-11)21-4/h7,10H,5-6,8H2,1-4H3
InChIKeyIVAMJNQEUMYRFZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.67
Rot. Bonds8

About 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine

1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 14953151) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine
PubChem CID14953151
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine
SMILESCCOC(Cn1ncc2c(SC)nc(SC)nc21)OCC
InChIInChI=1S/C13H20N4O2S2/c1-5-18-10(19-6-2)8-17-11-9(7-14-17)12(20-3)16-13(15-11)21-4/h7,10H,5-6,8H2,1-4H3
InChIKeyIVAMJNQEUMYRFZ-UHFFFAOYSA-N
XLogP2.67
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine (CID 14953151) is 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine is CCOC(Cn1ncc2c(SC)nc(SC)nc21)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is IVAMJNQEUMYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-5-18-10(19-6-2)8-17-11-9(7-14-17)12(20-3)16-13(15-11)21-4/h7,10H,5-6,8H2,1-4H3.
What are the key properties of 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine?
1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 328.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 14953151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).