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

C20H24N2O4S — CID 155535532

IUPAC3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESCC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2cccc(O)c2)n1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O4S/c1-19(2,27(3,24)25)16-10-17(20-7-8-26-12-14(20)11-20)22-18(21-16)13-5-4-6-15(23)9-13/h4-6,9-10,14,23H,7-8,11-12H2,1-3H3/t14-,20+/m1/s1
InChIKeyUGPOTDKTCTWFSI-VLIAUNLRSA-N
MW388.49 g/mol
LogP2.81
Rot. Bonds4

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

3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (PubChem CID 155535532) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
PubChem CID155535532
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESCC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2cccc(O)c2)n1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O4S/c1-19(2,27(3,24)25)16-10-17(20-7-8-26-12-14(20)11-20)22-18(21-16)13-5-4-6-15(23)9-13/h4-6,9-10,14,23H,7-8,11-12H2,1-3H3/t14-,20+/m1/s1
InChIKeyUGPOTDKTCTWFSI-VLIAUNLRSA-N
XLogP2.81
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (CID 155535532) is 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is CC(C)(c1cc([C@]23CCOC[C@H]2C3)nc(-c2cccc(O)c2)n1)S(C)(=O)=O.
What is the InChIKey of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The InChIKey is UGPOTDKTCTWFSI-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-19(2,27(3,24)25)16-10-17(20-7-8-26-12-14(20)11-20)22-18(21-16)13-5-4-6-15(23)9-13/h4-6,9-10,14,23H,7-8,11-12H2,1-3H3/t14-,20+/m1/s1.
What are the key properties of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol has a molecular weight of 388.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 155535532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).