4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine

C21H30N4O4S — CID 83286418

IUPAC4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1
InChIInChI=1S/C21H30N4O4S/c1-5-30(26,27)25-11-9-24(10-12-25)21-19(20(15-28-3)22-16(2)23-21)14-17-7-6-8-18(13-17)29-4/h6-8,13H,5,9-12,14-15H2,1-4H3
InChIKeyLWVVCNRDNSVSPH-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.00
Rot. Bonds8

About 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine

4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine (PubChem CID 83286418) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine
PubChem CID83286418
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine
SMILESCCS(=O)(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1
InChIInChI=1S/C21H30N4O4S/c1-5-30(26,27)25-11-9-24(10-12-25)21-19(20(15-28-3)22-16(2)23-21)14-17-7-6-8-18(13-17)29-4/h6-8,13H,5,9-12,14-15H2,1-4H3
InChIKeyLWVVCNRDNSVSPH-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 83286476
5-[(2,5-dimethylphenyl)methyl]-4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-2-(2-methylpropyl)pyrimidine
CID 83282592
5-[(4-methoxyphenyl)methyl]-2,4-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 4172999
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
1-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 5198620
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
(3S)-1-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122025
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233
4-[2-cyclopropyl-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286342

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine?
The IUPAC name of 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine (CID 83286418) is 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine.
What is the SMILES notation for 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine?
The canonical SMILES for 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine is CCS(=O)(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1.
What is the InChIKey of 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine?
The InChIKey is LWVVCNRDNSVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-5-30(26,27)25-11-9-24(10-12-25)21-19(20(15-28-3)22-16(2)23-21)14-17-7-6-8-18(13-17)29-4/h6-8,13H,5,9-12,14-15H2,1-4H3.
What are the key properties of 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine?
4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine has a molecular weight of 434.56 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine is sourced from PubChem (CID 83286418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).