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

C8H12F2N4OS — CID 106179433

IUPAC3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCSc1nc(N)cc(NCC(F)(F)CO)n1
InChIInChI=1S/C8H12F2N4OS/c1-16-7-13-5(11)2-6(14-7)12-3-8(9,10)4-15/h2,15H,3-4H2,1H3,(H3,11,12,13,14)
InChIKeyWPBFZKNBEQHROJ-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.82
Rot. Bonds5

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

3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106179433) has the molecular formula C8H12F2N4OS and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106179433
Molecular FormulaC8H12F2N4OS
Molecular Weight250.27 g/mol
Exact Mass250.07
IUPAC Name3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCSc1nc(N)cc(NCC(F)(F)CO)n1
InChIInChI=1S/C8H12F2N4OS/c1-16-7-13-5(11)2-6(14-7)12-3-8(9,10)4-15/h2,15H,3-4H2,1H3,(H3,11,12,13,14)
InChIKeyWPBFZKNBEQHROJ-UHFFFAOYSA-N
XLogP0.82
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 106179433) is 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is CSc1nc(N)cc(NCC(F)(F)CO)n1.
What is the InChIKey of 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is WPBFZKNBEQHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4OS/c1-16-7-13-5(11)2-6(14-7)12-3-8(9,10)4-15/h2,15H,3-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 250.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-methylsulfanylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106179433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).