4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine

C18H24N4O4S — CID 53071567

IUPAC4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(-c3ccc(OC)c(OC)c3)ncn2)CC1
InChIInChI=1S/C18H24N4O4S/c1-4-27(23,24)22-9-7-21(8-10-22)18-12-15(19-13-20-18)14-5-6-16(25-2)17(11-14)26-3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyYCTOWUJGLSOSAO-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.63
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine

4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 53071567) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID53071567
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2cc(-c3ccc(OC)c(OC)c3)ncn2)CC1
InChIInChI=1S/C18H24N4O4S/c1-4-27(23,24)22-9-7-21(8-10-22)18-12-15(19-13-20-18)14-5-6-16(25-2)17(11-14)26-3/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyYCTOWUJGLSOSAO-UHFFFAOYSA-N
XLogP1.63
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine (CID 53071567) is 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine is CCS(=O)(=O)N1CCN(c2cc(-c3ccc(OC)c(OC)c3)ncn2)CC1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is YCTOWUJGLSOSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-27(23,24)22-9-7-21(8-10-22)18-12-15(19-13-20-18)14-5-6-16(25-2)17(11-14)26-3/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine?
4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 392.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-(4-ethylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 53071567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).