3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol

C17H18N2O4S — CID 155568479

IUPAC3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)Cc1cc(C2=CCOCC2)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C17H18N2O4S/c1-24(21,22)11-14-10-16(12-5-7-23-8-6-12)19-17(18-14)13-3-2-4-15(20)9-13/h2-5,9-10,20H,6-8,11H2,1H3
InChIKeyYLSHFUAVQAYJQU-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.20
Rot. Bonds4

About 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol

3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol (PubChem CID 155568479) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
PubChem CID155568479
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)Cc1cc(C2=CCOCC2)nc(-c2cccc(O)c2)n1
InChIInChI=1S/C17H18N2O4S/c1-24(21,22)11-14-10-16(12-5-7-23-8-6-12)19-17(18-14)13-3-2-4-15(20)9-13/h2-5,9-10,20H,6-8,11H2,1H3
InChIKeyYLSHFUAVQAYJQU-UHFFFAOYSA-N
XLogP2.20
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.20
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-(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-(2-methylsulfonylpropan-2-yl)-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155543736
3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenol
CID 155545182
3-[4-(methylsulfonylmethyl)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
CID 155566863
3-[2-Methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 134201860
[4-(3-Phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
CID 174961918
[4-(3-Hydroxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
CID 174962064
[4-(3-Phenoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
CID 174962780
2-Ethylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 78243732
[4-(3-Phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174961919

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol (CID 155568479) is 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol is CS(=O)(=O)Cc1cc(C2=CCOCC2)nc(-c2cccc(O)c2)n1.
What is the InChIKey of 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol?
The InChIKey is YLSHFUAVQAYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-24(21,22)11-14-10-16(12-5-7-23-8-6-12)19-17(18-14)13-3-2-4-15(20)9-13/h2-5,9-10,20H,6-8,11H2,1H3.
What are the key properties of 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol?
3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol has a molecular weight of 346.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 155568479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).