4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine

C6H6Cl2N4S — CID 59591743

IUPAC4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine
SMILESCSC1NNc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C6H6Cl2N4S/c1-13-5-2-3(7)9-6(8)10-4(2)11-12-5/h5,12H,1H3,(H,9,10,11)
InChIKeyCCWAOGJYZKMSNO-UHFFFAOYSA-N
MW237.12 g/mol
LogP2.08
Rot. Bonds1

About 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine

4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59591743) has the molecular formula C6H6Cl2N4S and a molecular weight of 237.12 g/mol. Its IUPAC name is 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID59591743
Molecular FormulaC6H6Cl2N4S
Molecular Weight237.12 g/mol
Exact Mass235.97
IUPAC Name4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine
SMILESCSC1NNc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C6H6Cl2N4S/c1-13-5-2-3(7)9-6(8)10-4(2)11-12-5/h5,12H,1H3,(H,9,10,11)
InChIKeyCCWAOGJYZKMSNO-UHFFFAOYSA-N
XLogP2.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine (CID 59591743) is 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine is CSC1NNc2nc(Cl)nc(Cl)c21.
What is the InChIKey of 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is CCWAOGJYZKMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N4S/c1-13-5-2-3(7)9-6(8)10-4(2)11-12-5/h5,12H,1H3,(H,9,10,11).
What are the key properties of 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine?
4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 237.12 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-methylsulfanyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59591743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).