1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine

C15H17F2N3S — CID 107525275

IUPAC1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1nc(SCC(N)c2ccc(F)c(F)c2)nc(C)c1C
InChIInChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-7-14(18)11-4-5-12(16)13(17)6-11/h4-6,14H,7,18H2,1-3H3
InChIKeyCIMOLGIVCMWYCB-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.47
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine

1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 107525275) has the molecular formula C15H17F2N3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
PubChem CID107525275
Molecular FormulaC15H17F2N3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1nc(SCC(N)c2ccc(F)c(F)c2)nc(C)c1C
InChIInChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-7-14(18)11-4-5-12(16)13(17)6-11/h4-6,14H,7,18H2,1-3H3
InChIKeyCIMOLGIVCMWYCB-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 107525083
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 60627076
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
CID 107525261
2-(3-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)ethanamine
CID 66160196
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
1-(3,4-difluorophenyl)-N'-methylethane-1,2-diamine
CID 116932454
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 64632910
2-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 107128759
1-(3-aminophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanol
CID 65038506
1-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 16792692

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine (CID 107525275) is 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine is Cc1nc(SCC(N)c2ccc(F)c(F)c2)nc(C)c1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is CIMOLGIVCMWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S/c1-8-9(2)19-15(20-10(8)3)21-7-14(18)11-4-5-12(16)13(17)6-11/h4-6,14H,7,18H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine?
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 309.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 107525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).