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

C9H14F2N4OS — CID 106179286

IUPAC2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1cc(NCC(F)(F)CO)nc(SC)n1
InChIInChI=1S/C9H14F2N4OS/c1-12-6-3-7(15-8(14-6)17-2)13-4-9(10,11)5-16/h3,16H,4-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyIGCRSIUPXRNMAW-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.28
Rot. Bonds6

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

2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol (PubChem CID 106179286) has the molecular formula C9H14F2N4OS and a molecular weight of 264.30 g/mol. Its IUPAC name is 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol
PubChem CID106179286
Molecular FormulaC9H14F2N4OS
Molecular Weight264.30 g/mol
Exact Mass264.09
IUPAC Name2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol
SMILESCNc1cc(NCC(F)(F)CO)nc(SC)n1
InChIInChI=1S/C9H14F2N4OS/c1-12-6-3-7(15-8(14-6)17-2)13-4-9(10,11)5-16/h3,16H,4-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyIGCRSIUPXRNMAW-UHFFFAOYSA-N
XLogP1.28
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol (CID 106179286) is 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol is CNc1cc(NCC(F)(F)CO)nc(SC)n1.
What is the InChIKey of 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is IGCRSIUPXRNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4OS/c1-12-6-3-7(15-8(14-6)17-2)13-4-9(10,11)5-16/h3,16H,4-5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol?
2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 264.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 106179286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).