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

C30H44FN3O4Si — CID 163609474

IUPACmethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(C)ncnc3C)c(F)c2)CC1
InChIInChI=1S/C30H44FN3O4Si/c1-20-28(21(2)33-19-32-20)29(36)34(15-16-38-39(7,8)30(3,4)5)26-14-13-24(18-25(26)31)23-11-9-22(10-12-23)17-27(35)37-6/h13-14,18-19,22-23H,9-12,15-17H2,1-8H3
InChIKeyHEQXKAOYDCTXCM-UHFFFAOYSA-N
MW557.78 g/mol
LogP6.74
Rot. Bonds9

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

methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate (PubChem CID 163609474) has the molecular formula C30H44FN3O4Si and a molecular weight of 557.78 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
PubChem CID163609474
Molecular FormulaC30H44FN3O4Si
Molecular Weight557.78 g/mol
Exact Mass557.31
IUPAC Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(C)ncnc3C)c(F)c2)CC1
InChIInChI=1S/C30H44FN3O4Si/c1-20-28(21(2)33-19-32-20)29(36)34(15-16-38-39(7,8)30(3,4)5)26-14-13-24(18-25(26)31)23-11-9-22(10-12-23)17-27(35)37-6/h13-14,18-19,22-23H,9-12,15-17H2,1-8H3
InChIKeyHEQXKAOYDCTXCM-UHFFFAOYSA-N
XLogP6.74
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate (CID 163609474) is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-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-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(C)ncnc3C)c(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
The InChIKey is HEQXKAOYDCTXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN3O4Si/c1-20-28(21(2)33-19-32-20)29(36)34(15-16-38-39(7,8)30(3,4)5)26-14-13-24(18-25(26)31)23-11-9-22(10-12-23)17-27(35)37-6/h13-14,18-19,22-23H,9-12,15-17H2,1-8H3.
What are the key properties of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate has a molecular weight of 557.78 g/mol, XLogP of 6.74, 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-dimethylpyrimidine-5-carbonyl)amino]-3-fluorophenyl]cyclohexyl]acetate is sourced from PubChem (CID 163609474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).