(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride

C12H16F2N2O — CID 162735079

IUPAC(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride
SMILESCc1nc([C@@]23CC[C@H](O)CC2C3)ncc1F.F
InChIInChI=1S/C12H15FN2O.FH/c1-7-10(13)6-14-11(15-7)12-3-2-9(16)4-8(12)5-12;/h6,8-9,16H,2-5H2,1H3;1H/t8?,9-,12+;/m0./s1
InChIKeyTZGBAEMOWHDTBX-ILHDGHCVSA-N
MW242.27 g/mol
LogP1.88
Rot. Bonds1

About (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride

(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride (PubChem CID 162735079) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride.

Molecular Properties

Compound Name(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride
PubChem CID162735079
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride
SMILESCc1nc([C@@]23CC[C@H](O)CC2C3)ncc1F.F
InChIInChI=1S/C12H15FN2O.FH/c1-7-10(13)6-14-11(15-7)12-3-2-9(16)4-8(12)5-12;/h6,8-9,16H,2-5H2,1H3;1H/t8?,9-,12+;/m0./s1
InChIKeyTZGBAEMOWHDTBX-ILHDGHCVSA-N
XLogP1.88
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride?
The IUPAC name of (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride (CID 162735079) is (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride.
What is the SMILES notation for (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride?
The canonical SMILES for (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride is Cc1nc([C@@]23CC[C@H](O)CC2C3)ncc1F.F.
What is the InChIKey of (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride?
The InChIKey is TZGBAEMOWHDTBX-ILHDGHCVSA-N. The full InChI is InChI=1S/C12H15FN2O.FH/c1-7-10(13)6-14-11(15-7)12-3-2-9(16)4-8(12)5-12;/h6,8-9,16H,2-5H2,1H3;1H/t8?,9-,12+;/m0./s1.
What are the key properties of (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride?
(3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride has a molecular weight of 242.27 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(5-fluoro-4-methylpyrimidin-2-yl)bicyclo[4.1.0]heptan-3-ol;hydrofluoride is sourced from PubChem (CID 162735079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).