4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

C21H25FN6O3S — CID 122345577

IUPAC4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc1F
InChIInChI=1S/C21H25FN6O3S/c1-4-31-19-6-5-17(11-18(19)22)32(29,30)27-9-7-26(8-10-27)20-12-21(24-13-23-20)28-14-25-15(2)16(28)3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyMTKWSSVUSHCLSH-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.33
Rot. Bonds6

About 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122345577) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122345577
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc1F
InChIInChI=1S/C21H25FN6O3S/c1-4-31-19-6-5-17(11-18(19)22)32(29,30)27-9-7-26(8-10-27)20-12-21(24-13-23-20)28-14-25-15(2)16(28)3/h5-6,11-14H,4,7-10H2,1-3H3
InChIKeyMTKWSSVUSHCLSH-UHFFFAOYSA-N
XLogP2.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)pyrimidine
CID 122345617
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921858
4-(4,5-dimethylimidazol-1-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122345564
4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345368
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
4-(4,5-dimethylimidazol-1-yl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345592
4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339883
4-(4,5-dimethylimidazol-1-yl)-6-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122345580
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidine
CID 122345029

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 122345577) is 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc1F.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is MTKWSSVUSHCLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-4-31-19-6-5-17(11-18(19)22)32(29,30)27-9-7-26(8-10-27)20-12-21(24-13-23-20)28-14-25-15(2)16(28)3/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 460.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).