ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate

C20H26N4O6S — CID 3496995

IUPACethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H26N4O6S/c1-4-30-20(27)23-11-9-22(10-12-23)17-13-18(25)21(2)19(26)24(17)14-15-5-7-16(8-6-15)31(3,28)29/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyGLEXHFKHZFMSPB-UHFFFAOYSA-N
MW450.52 g/mol
LogP0.28
Rot. Bonds5

About ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 3496995) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID3496995
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Nameethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H26N4O6S/c1-4-30-20(27)23-11-9-22(10-12-23)17-13-18(25)21(2)19(26)24(17)14-15-5-7-16(8-6-15)31(3,28)29/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyGLEXHFKHZFMSPB-UHFFFAOYSA-N
XLogP0.28
TPSA110.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-[benzyl(methyl)amino]-3-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrimidine-2,4-dione
CID 3916666
ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
ethyl 4-[2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 36861151
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
ethyl 4-[2-(4-ethylphenyl)acetyl]piperazine-1-carboxylate
CID 99623799
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
ethyl 4-(3-benzyl-2-oxo-1H-imidazole-4-carbonyl)piperazine-1-carboxylate
CID 84576657
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
ethyl 4-[[3-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 59406387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate (CID 3496995) is ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GLEXHFKHZFMSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-4-30-20(27)23-11-9-22(10-12-23)17-13-18(25)21(2)19(26)24(17)14-15-5-7-16(8-6-15)31(3,28)29/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-methyl-3-[(4-methylsulfonylphenyl)methyl]-2,6-dioxopyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3496995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).