6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C12H9BrN4S — CID 118734204

IUPAC6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESBrc1cc2c(NCc3ccccn3)ncnc2s1
InChIInChI=1S/C12H9BrN4S/c13-10-5-9-11(16-7-17-12(9)18-10)15-6-8-3-1-2-4-14-8/h1-5,7H,6H2,(H,15,16,17)
InChIKeyLGKIRKDNCORECE-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.46
Rot. Bonds3

About 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118734204) has the molecular formula C12H9BrN4S and a molecular weight of 321.20 g/mol. Its IUPAC name is 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID118734204
Molecular FormulaC12H9BrN4S
Molecular Weight321.20 g/mol
Exact Mass319.97
IUPAC Name6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESBrc1cc2c(NCc3ccccn3)ncnc2s1
InChIInChI=1S/C12H9BrN4S/c13-10-5-9-11(16-7-17-12(9)18-10)15-6-8-3-1-2-4-14-8/h1-5,7H,6H2,(H,15,16,17)
InChIKeyLGKIRKDNCORECE-UHFFFAOYSA-N
XLogP3.46
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 118734204) is 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Brc1cc2c(NCc3ccccn3)ncnc2s1.
What is the InChIKey of 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LGKIRKDNCORECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S/c13-10-5-9-11(16-7-17-12(9)18-10)15-6-8-3-1-2-4-14-8/h1-5,7H,6H2,(H,15,16,17).
What are the key properties of 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 321.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118734204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).