2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine

C15H17F2N3S — CID 65041442

IUPAC2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1nc(Sc2c(F)cc(CCN)cc2F)nc(C)c1C
InChIInChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-14-12(16)6-11(4-5-18)7-13(14)17/h6-7H,4-5,18H2,1-3H3
InChIKeyBFRAEQBPAUUWGX-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.33
Rot. Bonds4

About 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine

2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine (PubChem CID 65041442) has the molecular formula C15H17F2N3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
PubChem CID65041442
Molecular FormulaC15H17F2N3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1nc(Sc2c(F)cc(CCN)cc2F)nc(C)c1C
InChIInChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-14-12(16)6-11(4-5-18)7-13(14)17/h6-7H,4-5,18H2,1-3H3
InChIKeyBFRAEQBPAUUWGX-UHFFFAOYSA-N
XLogP3.33
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-difluoro-4-methylsulfanylphenyl)ethanamine
CID 63818519
2-[6-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-3-pyridinyl]ethanamine
CID 80644157
2-(4-ethylsulfanyl-3,5-difluorophenyl)ethanamine
CID 63835465
3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
2-(3,5-difluoro-4-methylsulfonylphenyl)ethanamine
CID 117341937
2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine
CID 63818628
N-[[3-fluoro-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106534219
2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63819591
2-methylsulfanyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidin-4-amine
CID 80890698
2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylphenyl]ethanamine
CID 55238731
[3,5-difluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 63807700
[5-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-2-pyridinyl]methanamine
CID 113321430

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine (CID 65041442) is 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine is Cc1nc(Sc2c(F)cc(CCN)cc2F)nc(C)c1C.
What is the InChIKey of 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The InChIKey is BFRAEQBPAUUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-14-12(16)6-11(4-5-18)7-13(14)17/h6-7H,4-5,18H2,1-3H3.
What are the key properties of 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine has a molecular weight of 309.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 65041442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).