6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine

C16H15FN4O2S — CID 22722069

IUPAC6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(=S(=O)=O)[nH]1
InChIInChI=1S/C16H15FN4O2S/c1-10(2)21-9-19-14(11-3-5-12(17)6-4-11)15(21)13-7-8-18-16(20-13)24(22)23/h3-10,20H,1-2H3
InChIKeyVUEXMJKWLSVVQX-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.07
Rot. Bonds3

About 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine

6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine (PubChem CID 22722069) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine
PubChem CID22722069
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(=S(=O)=O)[nH]1
InChIInChI=1S/C16H15FN4O2S/c1-10(2)21-9-19-14(11-3-5-12(17)6-4-11)15(21)13-7-8-18-16(20-13)24(22)23/h3-10,20H,1-2H3
InChIKeyVUEXMJKWLSVVQX-UHFFFAOYSA-N
XLogP3.07
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine (CID 22722069) is 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(=S(=O)=O)[nH]1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine?
The InChIKey is VUEXMJKWLSVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-10(2)21-9-19-14(11-3-5-12(17)6-4-11)15(21)13-7-8-18-16(20-13)24(22)23/h3-10,20H,1-2H3.
What are the key properties of 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine?
6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine has a molecular weight of 346.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine is sourced from PubChem (CID 22722069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).