5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile

C20H17N3O6S — CID 156716069

IUPAC5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(C)(=O)=O)[nH]c1=O
InChIInChI=1S/C20H17N3O6S/c1-12-6-4-5-7-15(12)29-16-9-14(17(28-2)8-13(16)11-21)23-19(24)10-18(22-20(23)25)30(3,26)27/h4-10H,1-3H3,(H,22,25)
InChIKeyDLUFNMHOXXLNFY-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.91
Rot. Bonds5

About 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile

5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile (PubChem CID 156716069) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile.

Molecular Properties

Compound Name5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile
PubChem CID156716069
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Name5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile
SMILESCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(C)(=O)=O)[nH]c1=O
InChIInChI=1S/C20H17N3O6S/c1-12-6-4-5-7-15(12)29-16-9-14(17(28-2)8-13(16)11-21)23-19(24)10-18(22-20(23)25)30(3,26)27/h4-10H,1-3H3,(H,22,25)
InChIKeyDLUFNMHOXXLNFY-UHFFFAOYSA-N
XLogP1.91
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile?
The IUPAC name of 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile (CID 156716069) is 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile.
What is the SMILES notation for 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile?
The canonical SMILES for 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile is COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(C)(=O)=O)[nH]c1=O.
What is the InChIKey of 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile?
The InChIKey is DLUFNMHOXXLNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-12-6-4-5-7-15(12)29-16-9-14(17(28-2)8-13(16)11-21)23-19(24)10-18(22-20(23)25)30(3,26)27/h4-10H,1-3H3,(H,22,25).
What are the key properties of 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile?
5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile has a molecular weight of 427.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methylphenoxy)-4-(6-methylsulfonyl-2,4-dioxo-1H-pyrimidin-3-yl)benzonitrile is sourced from PubChem (CID 156716069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).