5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride

C12H13BrClN3S — CID 54603924

IUPAC5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
SMILESCSc1ncc(Br)c(Nc2ccc(C)cc2)n1.Cl
InChIInChI=1S/C12H12BrN3S.ClH/c1-8-3-5-9(6-4-8)15-11-10(13)7-14-12(16-11)17-2;/h3-7H,1-2H3,(H,14,15,16);1H
InChIKeyKGBHKTKAMMMNSK-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.43
Rot. Bonds3

About 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride

5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride (PubChem CID 54603924) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
PubChem CID54603924
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
SMILESCSc1ncc(Br)c(Nc2ccc(C)cc2)n1.Cl
InChIInChI=1S/C12H12BrN3S.ClH/c1-8-3-5-9(6-4-8)15-11-10(13)7-14-12(16-11)17-2;/h3-7H,1-2H3,(H,14,15,16);1H
InChIKeyKGBHKTKAMMMNSK-UHFFFAOYSA-N
XLogP4.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride (CID 54603924) is 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride is CSc1ncc(Br)c(Nc2ccc(C)cc2)n1.Cl.
What is the InChIKey of 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The InChIKey is KGBHKTKAMMMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S.ClH/c1-8-3-5-9(6-4-8)15-11-10(13)7-14-12(16-11)17-2;/h3-7H,1-2H3,(H,14,15,16);1H.
What are the key properties of 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride has a molecular weight of 346.68 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 54603924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).