2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol

C8H11F2N3OS — CID 106172234

IUPAC2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
SMILESCSc1cc(NCC(F)(F)CO)ncn1
InChIInChI=1S/C8H11F2N3OS/c1-15-7-2-6(12-5-13-7)11-3-8(9,10)4-14/h2,5,14H,3-4H2,1H3,(H,11,12,13)
InChIKeyZGZIYUGVQKCCOD-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.24
Rot. Bonds5

About 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol

2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol (PubChem CID 106172234) has the molecular formula C8H11F2N3OS and a molecular weight of 235.26 g/mol. Its IUPAC name is 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
PubChem CID106172234
Molecular FormulaC8H11F2N3OS
Molecular Weight235.26 g/mol
Exact Mass235.06
IUPAC Name2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol
SMILESCSc1cc(NCC(F)(F)CO)ncn1
InChIInChI=1S/C8H11F2N3OS/c1-15-7-2-6(12-5-13-7)11-3-8(9,10)4-14/h2,5,14H,3-4H2,1H3,(H,11,12,13)
InChIKeyZGZIYUGVQKCCOD-UHFFFAOYSA-N
XLogP1.24
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine, 4-methylamino-6-methylthio-
CID 79006689
6-(methylsulfanyl)-N-propylpyrimidin-4-amine
CID 80885847
1-[2-(3-Hydroxypropylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70483010
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
6-methylsulfanyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 105940426
3-[(6-Fluoropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106162578
3-[[6-Amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylsulfanylbutan-1-ol
CID 106163550
2,2-Difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol
CID 106179286
2,2-Difluoro-3-[[6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 106179313

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol (CID 106172234) is 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol is CSc1cc(NCC(F)(F)CO)ncn1.
What is the InChIKey of 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is ZGZIYUGVQKCCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3OS/c1-15-7-2-6(12-5-13-7)11-3-8(9,10)4-14/h2,5,14H,3-4H2,1H3,(H,11,12,13).
What are the key properties of 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol?
2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 235.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(6-methylsulfanylpyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 106172234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).