5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine

C25H38N4O3S — CID 83282592

IUPAC5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(COC)c2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C25H38N4O3S/c1-7-33(30,31)29-12-10-28(11-13-29)25-22(16-21-15-19(4)8-9-20(21)5)23(17-32-6)26-24(27-25)14-18(2)3/h8-9,15,18H,7,10-14,16-17H2,1-6H3
InChIKeyBBCNQLHTTNJERP-UHFFFAOYSA-N
MW474.67 g/mol
LogP3.50
Rot. Bonds9

About 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine

5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine (PubChem CID 83282592) has the molecular formula C25H38N4O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine
PubChem CID83282592
Molecular FormulaC25H38N4O3S
Molecular Weight474.67 g/mol
Exact Mass474.27
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(COC)c2Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C25H38N4O3S/c1-7-33(30,31)29-12-10-28(11-13-29)25-22(16-21-15-19(4)8-9-20(21)5)23(17-32-6)26-24(27-25)14-18(2)3/h8-9,15,18H,7,10-14,16-17H2,1-6H3
InChIKeyBBCNQLHTTNJERP-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(2,5-dimethylphenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83282344
4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine
CID 83286418
4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 91633186
4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283151
5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 91633159
4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83287610
4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 91633161
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033
[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 91633125
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 91633224
N-ethyl-4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 83282334
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91633040

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine (CID 83282592) is 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine is CCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(COC)c2Cc2cc(C)ccc2C)CC1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine?
The InChIKey is BBCNQLHTTNJERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3S/c1-7-33(30,31)29-12-10-28(11-13-29)25-22(16-21-15-19(4)8-9-20(21)5)23(17-32-6)26-24(27-25)14-18(2)3/h8-9,15,18H,7,10-14,16-17H2,1-6H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine?
5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine has a molecular weight of 474.67 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 83282592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).