ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C26H34Cl2N4O5Si — CID 90005690

IUPACethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C26H34Cl2N4O5Si/c1-7-36-20(33)15-31-11-10-17-14-18(8-9-19(17)24(31)34)32(12-13-37-38(5,6)26(2,3)4)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16H,7,10-13,15H2,1-6H3
InChIKeyBAVUDFMHNPUZGZ-UHFFFAOYSA-N
MW581.57 g/mol
LogP5.01
Rot. Bonds9

About ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 90005690) has the molecular formula C26H34Cl2N4O5Si and a molecular weight of 581.57 g/mol. Its IUPAC name is ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID90005690
Molecular FormulaC26H34Cl2N4O5Si
Molecular Weight581.57 g/mol
Exact Mass580.17
IUPAC Nameethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O
InChIInChI=1S/C26H34Cl2N4O5Si/c1-7-36-20(33)15-31-11-10-17-14-18(8-9-19(17)24(31)34)32(12-13-37-38(5,6)26(2,3)4)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16H,7,10-13,15H2,1-6H3
InChIKeyBAVUDFMHNPUZGZ-UHFFFAOYSA-N
XLogP5.01
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 90005690) is ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is BAVUDFMHNPUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O5Si/c1-7-36-20(33)15-31-11-10-17-14-18(8-9-19(17)24(31)34)32(12-13-37-38(5,6)26(2,3)4)25(35)21-22(27)29-16-30-23(21)28/h8-9,14,16H,7,10-13,15H2,1-6H3.
What are the key properties of ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 581.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 90005690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).