ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate

C20H26N4O4S — CID 59993233

IUPACethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C
InChIInChI=1S/C20H26N4O4S/c1-4-28-20(25)18-14-21-19(22-15(18)2)16(3)23-10-12-24(13-11-23)29(26,27)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3
InChIKeyKMMVYKLCNIRABJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate

ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate (PubChem CID 59993233) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate
PubChem CID59993233
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C
InChIInChI=1S/C20H26N4O4S/c1-4-28-20(25)18-14-21-19(22-15(18)2)16(3)23-10-12-24(13-11-23)29(26,27)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3
InChIKeyKMMVYKLCNIRABJ-UHFFFAOYSA-N
XLogP2.03
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylpyrimidine-5-carboxamide
CID 59993380
ethyl 2-[methoxy(phenyl)methyl]-4-methylpyrimidine-5-carboxylate
CID 102972511
benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 143561740
ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
CID 9445352
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
CID 108775013
ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093776
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylpyrimidin-5-yl]methanol
CID 59993249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate (CID 59993233) is ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(C)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is KMMVYKLCNIRABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-28-20(25)18-14-21-19(22-15(18)2)16(3)23-10-12-24(13-11-23)29(26,27)17-8-6-5-7-9-17/h5-9,14,16H,4,10-13H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 59993233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).