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

C12H13FN4OS — CID 55238159

IUPAC(1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H13FN4OS/c1-6(18)11-7(13)3-2-4-8(11)19-12-16-9(14)5-10(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17)/t6-/m0/s1
InChIKeyMPQMXEHZZGXXQW-LURJTMIESA-N
MW280.33 g/mol
LogP1.98
Rot. Bonds3

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

(1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol (PubChem CID 55238159) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol
PubChem CID55238159
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name(1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol
SMILESC[C@H](O)c1c(F)cccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H13FN4OS/c1-6(18)11-7(13)3-2-4-8(11)19-12-16-9(14)5-10(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17)/t6-/m0/s1
InChIKeyMPQMXEHZZGXXQW-LURJTMIESA-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 (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol (CID 55238159) is (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol is C[C@H](O)c1c(F)cccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol?
The InChIKey is MPQMXEHZZGXXQW-LURJTMIESA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-6(18)11-7(13)3-2-4-8(11)19-12-16-9(14)5-10(15)17-12/h2-6,18H,1H3,(H4,14,15,16,17)/t6-/m0/s1.
What are the key properties of (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol?
(1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-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 (1S)-1-[2-(4,6-diaminopyrimidin-2-yl)sulfanyl-6-fluorophenyl]ethanol is sourced from PubChem (CID 55238159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).