4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine

C21H19N3O2S — CID 58072754

IUPAC4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine
SMILESCCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C21H19N3O2S/c1-4-20-19(12-7-16-6-5-15(2)22-13-16)21(24-14-23-20)17-8-10-18(11-9-17)27(3,25)26/h5-6,8-11,13-14H,4H2,1-3H3
InChIKeyXIYLXGUWKRQALC-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.21
Rot. Bonds3

About 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine

4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine (PubChem CID 58072754) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine
PubChem CID58072754
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine
SMILESCCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C21H19N3O2S/c1-4-20-19(12-7-16-6-5-15(2)22-13-16)21(24-14-23-20)17-8-10-18(11-9-17)27(3,25)26/h5-6,8-11,13-14H,4H2,1-3H3
InChIKeyXIYLXGUWKRQALC-UHFFFAOYSA-N
XLogP3.21
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine?
The IUPAC name of 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine (CID 58072754) is 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine.
What is the SMILES notation for 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine?
The canonical SMILES for 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine is CCc1ncnc(-c2ccc(S(C)(=O)=O)cc2)c1C#Cc1ccc(C)nc1.
What is the InChIKey of 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine?
The InChIKey is XIYLXGUWKRQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-4-20-19(12-7-16-6-5-15(2)22-13-16)21(24-14-23-20)17-8-10-18(11-9-17)27(3,25)26/h5-6,8-11,13-14H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine?
4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine has a molecular weight of 377.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-6-(4-methylsulfonylphenyl)pyrimidine is sourced from PubChem (CID 58072754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).