3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol

C16H20N2O3S — CID 69047064

IUPAC3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol
SMILESCc1ccc(-c2cc(CCCO)nc(S(C)(=O)=O)n2)cc1C
InChIInChI=1S/C16H20N2O3S/c1-11-6-7-13(9-12(11)2)15-10-14(5-4-8-19)17-16(18-15)22(3,20)21/h6-7,9-10,19H,4-5,8H2,1-3H3
InChIKeyUYLBTLGBYRMZBG-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.09
Rot. Bonds5

About 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol

3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol (PubChem CID 69047064) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol
PubChem CID69047064
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol
SMILESCc1ccc(-c2cc(CCCO)nc(S(C)(=O)=O)n2)cc1C
InChIInChI=1S/C16H20N2O3S/c1-11-6-7-13(9-12(11)2)15-10-14(5-4-8-19)17-16(18-15)22(3,20)21/h6-7,9-10,19H,4-5,8H2,1-3H3
InChIKeyUYLBTLGBYRMZBG-UHFFFAOYSA-N
XLogP2.09
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol?
The IUPAC name of 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol (CID 69047064) is 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol?
The canonical SMILES for 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol is Cc1ccc(-c2cc(CCCO)nc(S(C)(=O)=O)n2)cc1C.
What is the InChIKey of 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol?
The InChIKey is UYLBTLGBYRMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-6-7-13(9-12(11)2)15-10-14(5-4-8-19)17-16(18-15)22(3,20)21/h6-7,9-10,19H,4-5,8H2,1-3H3.
What are the key properties of 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol?
3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol has a molecular weight of 320.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4-dimethylphenyl)-2-methylsulfonylpyrimidin-4-yl]propan-1-ol is sourced from PubChem (CID 69047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).