4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine

C9H8Cl2N2S — CID 2402141

IUPAC4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CCl)nc(Cl)c2c1C
InChIInChI=1S/C9H8Cl2N2S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3
InChIKeyOHVYKBHIJQAUSD-UHFFFAOYSA-N
MW247.15 g/mol
LogP3.70
Rot. Bonds1

About 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine

4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 2402141) has the molecular formula C9H8Cl2N2S and a molecular weight of 247.15 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID2402141
Molecular FormulaC9H8Cl2N2S
Molecular Weight247.15 g/mol
Exact Mass245.98
IUPAC Name4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CCl)nc(Cl)c2c1C
InChIInChI=1S/C9H8Cl2N2S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3
InChIKeyOHVYKBHIJQAUSD-UHFFFAOYSA-N
XLogP3.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 2402141) is 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2nc(CCl)nc(Cl)c2c1C.
What is the InChIKey of 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is OHVYKBHIJQAUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 247.15 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2402141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).