ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate

C28H39Cl3N5O5Si+ — CID 123243983

IUPACethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)nc[n+](C)c3Cl)cc2Cl)C1=O
InChIInChI=1S/C28H39Cl3N5O5Si/c1-8-40-22(37)11-12-34-13-14-36(27(34)39)21-10-9-19(17-20(21)29)35(15-16-41-42(6,7)28(2,3)4)26(38)23-24(30)32-18-33(5)25(23)31/h9-10,17-18H,8,11-16H2,1-7H3/q+1
InChIKeyJZSXALDSUBENMU-UHFFFAOYSA-N
MW660.10 g/mol
LogP5.73
Rot. Bonds11

About ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate

ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate (PubChem CID 123243983) has the molecular formula C28H39Cl3N5O5Si+ and a molecular weight of 660.10 g/mol. Its IUPAC name is ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate
PubChem CID123243983
Molecular FormulaC28H39Cl3N5O5Si+
Molecular Weight660.10 g/mol
Exact Mass658.18
IUPAC Nameethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)nc[n+](C)c3Cl)cc2Cl)C1=O
InChIInChI=1S/C28H39Cl3N5O5Si/c1-8-40-22(37)11-12-34-13-14-36(27(34)39)21-10-9-19(17-20(21)29)35(15-16-41-42(6,7)28(2,3)4)26(38)23-24(30)32-18-33(5)25(23)31/h9-10,17-18H,8,11-16H2,1-7H3/q+1
InChIKeyJZSXALDSUBENMU-UHFFFAOYSA-N
XLogP5.73
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.10
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate (CID 123243983) is ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)nc[n+](C)c3Cl)cc2Cl)C1=O.
What is the InChIKey of ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The InChIKey is JZSXALDSUBENMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl3N5O5Si/c1-8-40-22(37)11-12-34-13-14-36(27(34)39)21-10-9-19(17-20(21)29)35(15-16-41-42(6,7)28(2,3)4)26(38)23-24(30)32-18-33(5)25(23)31/h9-10,17-18H,8,11-16H2,1-7H3/q+1.
What are the key properties of ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate has a molecular weight of 660.10 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 123243983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).