1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile

C20H17N3O3S2 — CID 10173140

IUPAC1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C20H17N3O3S2/c1-13-4-8-15(9-5-13)23-18(22-19(27-2)17(12-21)20(23)24)14-6-10-16(11-7-14)28(3,25)26/h4-11H,1-3H3
InChIKeyKEMVKFWEZZYNJV-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile

1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile (PubChem CID 10173140) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
PubChem CID10173140
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N
InChIInChI=1S/C20H17N3O3S2/c1-13-4-8-15(9-5-13)23-18(22-19(27-2)17(12-21)20(23)24)14-6-10-16(11-7-14)28(3,25)26/h4-11H,1-3H3
InChIKeyKEMVKFWEZZYNJV-UHFFFAOYSA-N
XLogP3.20
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile (CID 10173140) is 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
The InChIKey is KEMVKFWEZZYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-13-4-8-15(9-5-13)23-18(22-19(27-2)17(12-21)20(23)24)14-6-10-16(11-7-14)28(3,25)26/h4-11H,1-3H3.
What are the key properties of 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile?
1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-methylsulfanyl-2-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 10173140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).