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

C14H19ClN2S — CID 114211085

IUPAC4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CCC(C)(C)C)nc(Cl)c2c1C
InChIInChI=1S/C14H19ClN2S/c1-8-9(2)18-13-11(8)12(15)16-10(17-13)6-7-14(3,4)5/h6-7H2,1-5H3
InChIKeyVZZXOIUBYBGWFT-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.94
Rot. Bonds2

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

4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 114211085) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID114211085
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CCC(C)(C)C)nc(Cl)c2c1C
InChIInChI=1S/C14H19ClN2S/c1-8-9(2)18-13-11(8)12(15)16-10(17-13)6-7-14(3,4)5/h6-7H2,1-5H3
InChIKeyVZZXOIUBYBGWFT-UHFFFAOYSA-N
XLogP4.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine (CID 114211085) is 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2nc(CCC(C)(C)C)nc(Cl)c2c1C.
What is the InChIKey of 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is VZZXOIUBYBGWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-8-9(2)18-13-11(8)12(15)16-10(17-13)6-7-14(3,4)5/h6-7H2,1-5H3.
What are the key properties of 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine?
4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 282.84 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3-dimethylbutyl)-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 114211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).