5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine

C14H16BrN3S — CID 66297936

IUPAC5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCSc1ccc(-c2nc(N)c(Br)c(C(C)C)n2)cc1
InChIInChI=1S/C14H16BrN3S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyQNYOFTXMVYWJNV-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.33
Rot. Bonds3

About 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine

5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66297936) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID66297936
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine
SMILESCSc1ccc(-c2nc(N)c(Br)c(C(C)C)n2)cc1
InChIInChI=1S/C14H16BrN3S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H2,16,17,18)
InChIKeyQNYOFTXMVYWJNV-UHFFFAOYSA-N
XLogP4.33
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine (CID 66297936) is 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine is CSc1ccc(-c2nc(N)c(Br)c(C(C)C)n2)cc1.
What is the InChIKey of 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is QNYOFTXMVYWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine?
5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 338.27 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66297936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).