2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C21H19N3O5S — CID 67996937

IUPAC2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H19N3O5S/c1-13(2)28-17-8-14(20-23-12-15(11-22)21(25)24-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-10,12-13H,1-3H3,(H,23,24,25)
InChIKeyLJHSJTDHRCMURF-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.29
Rot. Bonds6

About 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 67996937) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID67996937
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C21H19N3O5S/c1-13(2)28-17-8-14(20-23-12-15(11-22)21(25)24-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-10,12-13H,1-3H3,(H,23,24,25)
InChIKeyLJHSJTDHRCMURF-UHFFFAOYSA-N
XLogP3.29
TPSA122.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 67996937) is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is LJHSJTDHRCMURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-13(2)28-17-8-14(20-23-12-15(11-22)21(25)24-20)9-18(10-17)29-16-4-6-19(7-5-16)30(3,26)27/h4-10,12-13H,1-3H3,(H,23,24,25).
What are the key properties of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 425.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 67996937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).