4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine

C20H24N6O3S — CID 56699534

IUPAC4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-29-17-4-6-18(7-5-17)30(27,28)25-12-10-24(11-13-25)19-14-20(23-15-22-19)26-9-8-21-16(26)2/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyFMLWDICGKPBWBI-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.88
Rot. Bonds6

About 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine (PubChem CID 56699534) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
PubChem CID56699534
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-29-17-4-6-18(7-5-17)30(27,28)25-12-10-24(11-13-25)19-14-20(23-15-22-19)26-9-8-21-16(26)2/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyFMLWDICGKPBWBI-UHFFFAOYSA-N
XLogP1.88
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-methylimidazol-1-yl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121074092
4-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338861
3-(2-methylimidazol-1-yl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 90539689
4-(4-cyclopropylsulfonylpiperazin-1-yl)-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338868
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine
CID 122338905
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928
6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122338902

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine?
The IUPAC name of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine (CID 56699534) is 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine?
The InChIKey is FMLWDICGKPBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-3-29-17-4-6-18(7-5-17)30(27,28)25-12-10-24(11-13-25)19-14-20(23-15-22-19)26-9-8-21-16(26)2/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine?
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine has a molecular weight of 428.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylimidazol-1-yl)pyrimidine is sourced from PubChem (CID 56699534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).