4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

C24H36N4O2S — CID 91633186

IUPAC4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2cccc(C)c2)CC1
InChIInChI=1S/C24H36N4O2S/c1-6-14-31(29,30)28-12-10-27(11-13-28)24-22(17-21-9-7-8-19(4)16-21)20(5)25-23(26-24)15-18(2)3/h7-9,16,18H,6,10-15,17H2,1-5H3
InChIKeyJIVZUAFQFKKGMT-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.74
Rot. Bonds8

About 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 91633186) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID91633186
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2cccc(C)c2)CC1
InChIInChI=1S/C24H36N4O2S/c1-6-14-31(29,30)28-12-10-27(11-13-28)24-22(17-21-9-7-8-19(4)16-21)20(5)25-23(26-24)15-18(2)3/h7-9,16,18H,6,10-15,17H2,1-5H3
InChIKeyJIVZUAFQFKKGMT-UHFFFAOYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (CID 91633186) is 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is CCCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2cccc(C)c2)CC1.
What is the InChIKey of 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is JIVZUAFQFKKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-6-14-31(29,30)28-12-10-27(11-13-28)24-22(17-21-9-7-8-19(4)16-21)20(5)25-23(26-24)15-18(2)3/h7-9,16,18H,6,10-15,17H2,1-5H3.
What are the key properties of 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 444.65 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 91633186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).