6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine

C13H15BrN4S — CID 80963946

IUPAC6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(Sc2ccc(Br)cn2)n1
InChIInChI=1S/C13H15BrN4S/c1-13(2,3)12-17-9(15)6-11(18-12)19-10-5-4-8(14)7-16-10/h4-7H,1-3H3,(H2,15,17,18)
InChIKeyISTCRVLGOKAXGL-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.66
Rot. Bonds2

About 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine

6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine (PubChem CID 80963946) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine
PubChem CID80963946
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(Sc2ccc(Br)cn2)n1
InChIInChI=1S/C13H15BrN4S/c1-13(2,3)12-17-9(15)6-11(18-12)19-10-5-4-8(14)7-16-10/h4-7H,1-3H3,(H2,15,17,18)
InChIKeyISTCRVLGOKAXGL-UHFFFAOYSA-N
XLogP3.66
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine (CID 80963946) is 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine is CC(C)(C)c1nc(N)cc(Sc2ccc(Br)cn2)n1.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine?
The InChIKey is ISTCRVLGOKAXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-13(2,3)12-17-9(15)6-11(18-12)19-10-5-4-8(14)7-16-10/h4-7H,1-3H3,(H2,15,17,18).
What are the key properties of 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine?
6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine has a molecular weight of 339.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)sulfanyl]-2-tert-butylpyrimidin-4-amine is sourced from PubChem (CID 80963946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).