1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine

C14H16BrN3S — CID 82969994

IUPAC1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1cc(C)nc(Sc2ccc(Br)cc2C(C)N)n1
InChIInChI=1S/C14H16BrN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(15)7-12(13)10(3)16/h4-7,10H,16H2,1-3H3
InChIKeyCNWBNDFTQBRUHJ-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.03
Rot. Bonds3

About 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine

1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine (PubChem CID 82969994) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
PubChem CID82969994
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1cc(C)nc(Sc2ccc(Br)cc2C(C)N)n1
InChIInChI=1S/C14H16BrN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(15)7-12(13)10(3)16/h4-7,10H,16H2,1-3H3
InChIKeyCNWBNDFTQBRUHJ-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969845
1-[5-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923285
1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 82972733
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 82969467
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
CID 62304956
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine (CID 82969994) is 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine is Cc1cc(C)nc(Sc2ccc(Br)cc2C(C)N)n1.
What is the InChIKey of 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The InChIKey is CNWBNDFTQBRUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-8-6-9(2)18-14(17-8)19-13-5-4-11(15)7-12(13)10(3)16/h4-7,10H,16H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine has a molecular weight of 338.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 82969994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).