methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate

C28H38Cl2FN3O4Si — CID 59302507

IUPACmethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)c(F)c2)CC1
InChIInChI=1S/C28H38Cl2FN3O4Si/c1-28(2,3)39(5,6)38-14-13-34(27(36)24-25(29)32-17-33-26(24)30)22-12-11-20(16-21(22)31)19-9-7-18(8-10-19)15-23(35)37-4/h11-12,16-19H,7-10,13-15H2,1-6H3
InChIKeyQMVQQEFLNXBWEX-UHFFFAOYSA-N
MW598.62 g/mol
LogP7.43
Rot. Bonds9

About methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate (PubChem CID 59302507) has the molecular formula C28H38Cl2FN3O4Si and a molecular weight of 598.62 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
PubChem CID59302507
Molecular FormulaC28H38Cl2FN3O4Si
Molecular Weight598.62 g/mol
Exact Mass597.20
IUPAC Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)c(F)c2)CC1
InChIInChI=1S/C28H38Cl2FN3O4Si/c1-28(2,3)39(5,6)38-14-13-34(27(36)24-25(29)32-17-33-26(24)30)22-12-11-20(16-21(22)31)19-9-7-18(8-10-19)15-23(35)37-4/h11-12,16-19H,7-10,13-15H2,1-6H3
InChIKeyQMVQQEFLNXBWEX-UHFFFAOYSA-N
XLogP7.43
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate (CID 59302507) is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)c(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The InChIKey is QMVQQEFLNXBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2FN3O4Si/c1-28(2,3)39(5,6)38-14-13-34(27(36)24-25(29)32-17-33-26(24)30)22-12-11-20(16-21(22)31)19-9-7-18(8-10-19)15-23(35)37-4/h11-12,16-19H,7-10,13-15H2,1-6H3.
What are the key properties of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate has a molecular weight of 598.62 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).