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

C20H24N2O4S — CID 155543736

IUPAC3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-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+/m0/s1
InChIKeyUGPOTDKTCTWFSI-VBKZILBWSA-N
MW388.49 g/mol
LogP2.81
Rot. Bonds4

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

3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (PubChem CID 155543736) 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-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
PubChem CID155543736
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-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+/m0/s1
InChIKeyUGPOTDKTCTWFSI-VBKZILBWSA-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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Related Compounds

3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
CID 155511706
3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
CID 155568479
3-[4-(methylsulfonylmethyl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155525333
3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155535532
3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol
CID 155545182
3-[4-(3-Oxabicyclo[4.1.0]heptan-6-yl)pyrimidin-2-yl]phenol
CID 155555623
3-[4-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155558535
3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155560767
3-[4-(methylsulfonylmethyl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155566863
3-[2-Amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]phenol
CID 70671465
3-[10-ethyl-2-(4-methyloxocan-5-yl)-6,7,10,11-tetrahydro-5H-cyclonona[d]pyrimidin-4-yl]phenol
CID 90808020

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (CID 155543736) is 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-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-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-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-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The InChIKey is UGPOTDKTCTWFSI-VBKZILBWSA-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+/m0/s1.
What are the key properties of 3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
3-[4-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-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-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 155543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).