2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine

C26H40N4O2S — CID 5071054

IUPAC2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCCCCCCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H40N4O2S/c1-5-6-7-8-9-10-19-33(31,32)30-17-15-29(16-18-30)26-25(22(3)27-23(4)28-26)20-24-13-11-21(2)12-14-24/h11-14H,5-10,15-20H2,1-4H3
InChIKeyGAWXAGURHGLEBV-UHFFFAOYSA-N
MW472.70 g/mol
LogP4.80
Rot. Bonds11

About 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine

2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 5071054) has the molecular formula C26H40N4O2S and a molecular weight of 472.70 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID5071054
Molecular FormulaC26H40N4O2S
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCCCCCCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H40N4O2S/c1-5-6-7-8-9-10-19-33(31,32)30-17-15-29(16-18-30)26-25(22(3)27-23(4)28-26)20-24-13-11-21(2)12-14-24/h11-14H,5-10,15-20H2,1-4H3
InChIKeyGAWXAGURHGLEBV-UHFFFAOYSA-N
XLogP4.80
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
1-(2,5-dichlorophenyl)sulfonyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepane
CID 5104023
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 5190621
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidine
CID 42778525
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3881174
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 83286328
4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 91633186

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine (CID 5071054) is 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine is CCCCCCCCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is GAWXAGURHGLEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2S/c1-5-6-7-8-9-10-19-33(31,32)30-17-15-29(16-18-30)26-25(22(3)27-23(4)28-26)20-24-13-11-21(2)12-14-24/h11-14H,5-10,15-20H2,1-4H3.
What are the key properties of 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine?
2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 472.70 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 5071054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).