4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile

C12H9N3O2S — CID 116900877

IUPAC4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C#N)n2)cc1
InChIInChI=1S/C12H9N3O2S/c1-18(16,17)10-4-2-9(3-5-10)11-6-7-14-12(8-13)15-11/h2-7H,1H3
InChIKeyXINVYFFJPCZJCQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.42
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile

4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile (PubChem CID 116900877) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile
PubChem CID116900877
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C#N)n2)cc1
InChIInChI=1S/C12H9N3O2S/c1-18(16,17)10-4-2-9(3-5-10)11-6-7-14-12(8-13)15-11/h2-7H,1H3
InChIKeyXINVYFFJPCZJCQ-UHFFFAOYSA-N
XLogP1.42
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile (CID 116900877) is 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile is CS(=O)(=O)c1ccc(-c2ccnc(C#N)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile?
The InChIKey is XINVYFFJPCZJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-18(16,17)10-4-2-9(3-5-10)11-6-7-14-12(8-13)15-11/h2-7H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile?
4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 116900877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).