2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol

C9H13F2N3OS — CID 107484300

IUPAC2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol
SMILESCSc1cc(N(CCO)CC(F)F)ncn1
InChIInChI=1S/C9H13F2N3OS/c1-16-9-4-8(12-6-13-9)14(2-3-15)5-7(10)11/h4,6-7,15H,2-3,5H2,1H3
InChIKeyDTOCKAFJAVYYLR-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.26
Rot. Bonds6

About 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol

2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol (PubChem CID 107484300) has the molecular formula C9H13F2N3OS and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol
PubChem CID107484300
Molecular FormulaC9H13F2N3OS
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol
SMILESCSc1cc(N(CCO)CC(F)F)ncn1
InChIInChI=1S/C9H13F2N3OS/c1-16-9-4-8(12-6-13-9)14(2-3-15)5-7(10)11/h4,6-7,15H,2-3,5H2,1H3
InChIKeyDTOCKAFJAVYYLR-UHFFFAOYSA-N
XLogP1.26
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-Trifluoro-3-pyrimidin-4-ylsulfanylpropan-2-ol
CID 63900649
2-(6-Fluoropyrimidin-4-yl)sulfanylpropan-1-ol
CID 104086043
1,1,1-Trifluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647170
1,1-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-2-ol
CID 105647753
N-[2-(2,2-difluoroethoxy)ethyl]-6-methylsulfanylpyrimidin-4-amine
CID 105913026
2,2-Difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
CID 106172234
6-methylsulfanyl-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 106293804
2-[6-(Methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
CID 106775024
2-[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylethanol
CID 106775026
3-[6-(Methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 106775243
3-[6-(Propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 106775245
3-[6-(Ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 106775246

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol (CID 107484300) is 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol is CSc1cc(N(CCO)CC(F)F)ncn1.
What is the InChIKey of 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol?
The InChIKey is DTOCKAFJAVYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3OS/c1-16-9-4-8(12-6-13-9)14(2-3-15)5-7(10)11/h4,6-7,15H,2-3,5H2,1H3.
What are the key properties of 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol?
2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol has a molecular weight of 249.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-(6-methylsulfanylpyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 107484300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).