5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine

C13H14BrN3S — CID 80884952

IUPAC5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine
SMILESCC(C)c1ccc(Sc2nc(N)ncc2Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-8(2)9-3-5-10(6-4-9)18-12-11(14)7-16-13(15)17-12/h3-8H,1-2H3,(H2,15,16,17)
InChIKeyOZXZDFBXVRDTEO-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.10
Rot. Bonds3

About 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine

5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine (PubChem CID 80884952) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine
PubChem CID80884952
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine
SMILESCC(C)c1ccc(Sc2nc(N)ncc2Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-8(2)9-3-5-10(6-4-9)18-12-11(14)7-16-13(15)17-12/h3-8H,1-2H3,(H2,15,16,17)
InChIKeyOZXZDFBXVRDTEO-UHFFFAOYSA-N
XLogP4.10
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine (CID 80884952) is 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine is CC(C)c1ccc(Sc2nc(N)ncc2Br)cc1.
What is the InChIKey of 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine?
The InChIKey is OZXZDFBXVRDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-8(2)9-3-5-10(6-4-9)18-12-11(14)7-16-13(15)17-12/h3-8H,1-2H3,(H2,15,16,17).
What are the key properties of 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine?
5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine has a molecular weight of 324.25 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-propan-2-ylphenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 80884952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).