1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol

C12H13FN4OS — CID 63835104

IUPAC1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol
SMILESCC(O)c1cc(F)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H13FN4OS/c1-6(18)8-4-7(13)2-3-9(8)19-12-16-10(14)5-11(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17)
InChIKeyIOENNPRPUZQRIK-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.98
Rot. Bonds3

About 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol

1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol (PubChem CID 63835104) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol
PubChem CID63835104
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol
SMILESCC(O)c1cc(F)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H13FN4OS/c1-6(18)8-4-7(13)2-3-9(8)19-12-16-10(14)5-11(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17)
InChIKeyIOENNPRPUZQRIK-UHFFFAOYSA-N
XLogP1.98
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol?
The IUPAC name of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol (CID 63835104) is 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol is CC(O)c1cc(F)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol?
The InChIKey is IOENNPRPUZQRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-6(18)8-4-7(13)2-3-9(8)19-12-16-10(14)5-11(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17).
What are the key properties of 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol?
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol has a molecular weight of 280.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorophenyl]ethanol is sourced from PubChem (CID 63835104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).