4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine

C10H12N2O2S — CID 45095526

IUPAC4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine
SMILESCC#Cc1cc(CC)nc(S(C)(=O)=O)n1
InChIInChI=1S/C10H12N2O2S/c1-4-6-9-7-8(5-2)11-10(12-9)15(3,13)14/h7H,5H2,1-3H3
InChIKeyIOQDOBAGIGHISN-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.81
Rot. Bonds2

About 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine

4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine (PubChem CID 45095526) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine.

Molecular Properties

Compound Name4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine
PubChem CID45095526
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine
SMILESCC#Cc1cc(CC)nc(S(C)(=O)=O)n1
InChIInChI=1S/C10H12N2O2S/c1-4-6-9-7-8(5-2)11-10(12-9)15(3,13)14/h7H,5H2,1-3H3
InChIKeyIOQDOBAGIGHISN-UHFFFAOYSA-N
XLogP0.81
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methylsulfonyl-6-prop-1-ynylpyrimidine?
The IUPAC name of 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine (CID 45095526) is 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine.
What is the SMILES notation for 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine?
The canonical SMILES for 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine is CC#Cc1cc(CC)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine?
The InChIKey is IOQDOBAGIGHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-4-6-9-7-8(5-2)11-10(12-9)15(3,13)14/h7H,5H2,1-3H3.
What are the key properties of 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine?
4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine has a molecular weight of 224.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylsulfonyl-6-prop-1-ynylpyrimidine is sourced from PubChem (CID 45095526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).