N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

C14H16BrN3S — CID 63813198

IUPACN-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1ncc(C)cn1
InChIInChI=1S/C14H16BrN3S/c1-3-16-9-11-4-5-12(15)6-13(11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyYBOCCSHXDUTSFF-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.81
Rot. Bonds5

About N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 63813198) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID63813198
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC NameN-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1ncc(C)cn1
InChIInChI=1S/C14H16BrN3S/c1-3-16-9-11-4-5-12(15)6-13(11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyYBOCCSHXDUTSFF-UHFFFAOYSA-N
XLogP3.81
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
N-[[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239647
1-[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-methylmethanamine
CID 63809493
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63807291
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80651506
N-[(2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63805494
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (CID 63813198) is N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccc(Br)cc1Sc1ncc(C)cn1.
What is the InChIKey of N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is YBOCCSHXDUTSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-3-16-9-11-4-5-12(15)6-13(11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 338.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 63813198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).