N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

C14H16FN3S — CID 55239462

IUPACN-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ncc(C)cn2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-3-16-9-11-4-5-13(12(15)6-11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyDQJXKBBZYHYCKT-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.18
Rot. Bonds5

About N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine

N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 55239462) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID55239462
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC NameN-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2ncc(C)cn2)c(F)c1
InChIInChI=1S/C14H16FN3S/c1-3-16-9-11-4-5-13(12(15)6-11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3
InChIKeyDQJXKBBZYHYCKT-UHFFFAOYSA-N
XLogP3.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methanamine
CID 61382947
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
N-[[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239647
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813747
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63805813
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805067
N-[[5-methyl-6-(5-methylpyrimidin-2-yl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80651506
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine (CID 55239462) is N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccc(Sc2ncc(C)cn2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is DQJXKBBZYHYCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-3-16-9-11-4-5-13(12(15)6-11)19-14-17-7-10(2)8-18-14/h4-8,16H,3,9H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 277.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 55239462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).