3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol

C18H20N2O4S — CID 155525333

IUPAC3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)Cc1cc([C@@]23CCOC[C@@H]2C3)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)11-14-8-16(18-5-6-24-10-13(18)9-18)20-17(19-14)12-3-2-4-15(21)7-12/h2-4,7-8,13,21H,5-6,9-11H2,1H3/t13-,18+/m0/s1
InChIKeyUDQJQGMNDZPETH-SCLBCKFNSA-N
MW360.44 g/mol
LogP2.07
Rot. Bonds4

About 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol

3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (PubChem CID 155525333) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
PubChem CID155525333
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)Cc1cc([C@@]23CCOC[C@@H]2C3)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)11-14-8-16(18-5-6-24-10-13(18)9-18)20-17(19-14)12-3-2-4-15(21)7-12/h2-4,7-8,13,21H,5-6,9-11H2,1H3/t13-,18+/m0/s1
InChIKeyUDQJQGMNDZPETH-SCLBCKFNSA-N
XLogP2.07
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (CID 155525333) is 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is CS(=O)(=O)Cc1cc([C@@]23CCOC[C@@H]2C3)nc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The InChIKey is UDQJQGMNDZPETH-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25(22,23)11-14-8-16(18-5-6-24-10-13(18)9-18)20-17(19-14)12-3-2-4-15(21)7-12/h2-4,7-8,13,21H,5-6,9-11H2,1H3/t13-,18+/m0/s1.
What are the key properties of 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol has a molecular weight of 360.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 155525333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).