4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine

C12H11ClN4S — CID 62349675

IUPAC4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCc1ncn(Cc2nc(Cl)c3ccsc3n2)c1C
InChIInChI=1S/C12H11ClN4S/c1-7-8(2)17(6-14-7)5-10-15-11(13)9-3-4-18-12(9)16-10/h3-4,6H,5H2,1-2H3
InChIKeyIWTWXUUZDVXDPQ-UHFFFAOYSA-N
MW278.77 g/mol
LogP3.21
Rot. Bonds2

About 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine

4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine (PubChem CID 62349675) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine
PubChem CID62349675
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine
SMILESCc1ncn(Cc2nc(Cl)c3ccsc3n2)c1C
InChIInChI=1S/C12H11ClN4S/c1-7-8(2)17(6-14-7)5-10-15-11(13)9-3-4-18-12(9)16-10/h3-4,6H,5H2,1-2H3
InChIKeyIWTWXUUZDVXDPQ-UHFFFAOYSA-N
XLogP3.21
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine (CID 62349675) is 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine is Cc1ncn(Cc2nc(Cl)c3ccsc3n2)c1C.
What is the InChIKey of 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine?
The InChIKey is IWTWXUUZDVXDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c1-7-8(2)17(6-14-7)5-10-15-11(13)9-3-4-18-12(9)16-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine?
4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine has a molecular weight of 278.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 62349675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).