4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

C23H34N6O4S — CID 122343394

IUPAC4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C23H34N6O4S/c1-4-32-19-6-7-20(33-5-2)21(16-19)34(30,31)29-14-12-28(13-15-29)23-17-22(24-18-25-23)27-10-8-26(3)9-11-27/h6-7,16-18H,4-5,8-15H2,1-3H3
InChIKeyBRFHROPGEXREGV-UHFFFAOYSA-N
MW490.63 g/mol
LogP1.54
Rot. Bonds8

About 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 122343394) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID122343394
Molecular FormulaC23H34N6O4S
Molecular Weight490.63 g/mol
Exact Mass490.24
IUPAC Name4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1
InChIInChI=1S/C23H34N6O4S/c1-4-32-19-6-7-20(33-5-2)21(16-19)34(30,31)29-14-12-28(13-15-29)23-17-22(24-18-25-23)27-10-8-26(3)9-11-27/h6-7,16-18H,4-5,8-15H2,1-3H3
InChIKeyBRFHROPGEXREGV-UHFFFAOYSA-N
XLogP1.54
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 121053243
3-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060962
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
4-[6-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 91968919
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
1-(3-chloro-4-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1289904
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
1-(3-chloro-2-methylphenyl)-4-(2,5-diethoxyphenyl)sulfonylpiperazine
CID 1178575
6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349718
4-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343397
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921727

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 122343394) is 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is BRFHROPGEXREGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-4-32-19-6-7-20(33-5-2)21(16-19)34(30,31)29-14-12-28(13-15-29)23-17-22(24-18-25-23)27-10-8-26(3)9-11-27/h6-7,16-18H,4-5,8-15H2,1-3H3.
What are the key properties of 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 490.63 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-diethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 122343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).