[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate

C96H136F2N6O7S3Si3 — CID 158224329

IUPAC[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)c(F)c2F)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1
InChIInChI=1S/C32H44F2N2O2SSi.C32H46N2O3SSi.C32H46N2O2SSi/c1-5-7-9-10-11-12-13-14-15-24-21-35-31(36-22-24)26-17-18-27(30(34)29(26)33)38-32(37)28-19-16-25(39-28)23-40(3,4)20-8-6-2;1-5-7-9-10-11-12-13-14-21-36-28-23-33-31(34-24-28)26-15-17-27(18-16-26)37-32(35)30-20-19-29(38-30)25-39(3,4)22-8-6-2;1-5-7-9-10-11-12-13-14-15-26-23-33-31(34-24-26)27-16-18-28(19-17-27)36-32(35)30-21-20-29(37-30)25-38(3,4)22-8-6-2/h16-19,21-22H,5-15,20,23H2,1-4H3;15-20,23-24H,5-14,21-22,25H2,1-4H3;16-21,23-24H,5-15,22,25H2,1-4H3
InChIKeyGDPRHWLQOCRVLH-UHFFFAOYSA-N
MW1704.63 g/mol
LogP29.21
Rot. Bonds52

About [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate

[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate (PubChem CID 158224329) has the molecular formula C96H136F2N6O7S3Si3 and a molecular weight of 1704.63 g/mol. Its IUPAC name is [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate
PubChem CID158224329
Molecular FormulaC96H136F2N6O7S3Si3
Molecular Weight1704.63 g/mol
Exact Mass1702.89
IUPAC Name[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)c(F)c2F)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1
InChIInChI=1S/C32H44F2N2O2SSi.C32H46N2O3SSi.C32H46N2O2SSi/c1-5-7-9-10-11-12-13-14-15-24-21-35-31(36-22-24)26-17-18-27(30(34)29(26)33)38-32(37)28-19-16-25(39-28)23-40(3,4)20-8-6-2;1-5-7-9-10-11-12-13-14-21-36-28-23-33-31(34-24-28)26-15-17-27(18-16-26)37-32(35)30-20-19-29(38-30)25-39(3,4)22-8-6-2;1-5-7-9-10-11-12-13-14-15-26-23-33-31(34-24-26)27-16-18-28(19-17-27)36-32(35)30-21-20-29(37-30)25-38(3,4)22-8-6-2/h16-19,21-22H,5-15,20,23H2,1-4H3;15-20,23-24H,5-14,21-22,25H2,1-4H3;16-21,23-24H,5-15,22,25H2,1-4H3
InChIKeyGDPRHWLQOCRVLH-UHFFFAOYSA-N
XLogP29.21
TPSA165.47 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.63
LogP ≤ 529.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate with MolForge

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Related Compounds

[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
CID 22134230
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate
CID 20726298
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198
[4-(5-decylpyrimidin-2-yl)-2,6-difluorophenyl] 5-tetradecylthiophene-2-carboxylate
CID 58028442
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
ethyl-dimethyl-[11-[4-(5-octylpyrimidin-2-yl)phenoxy]undecyl]silane
CID 14744865
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748

Frequently Asked Questions

What is the IUPAC name of [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate?
The IUPAC name of [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate (CID 158224329) is [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate is CCCCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)c(F)c2F)nc1.CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C[Si](C)(C)CCCC)s3)cc2)nc1.
What is the InChIKey of [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate?
The InChIKey is GDPRHWLQOCRVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N2O2SSi.C32H46N2O3SSi.C32H46N2O2SSi/c1-5-7-9-10-11-12-13-14-15-24-21-35-31(36-22-24)26-17-18-27(30(34)29(26)33)38-32(37)28-19-16-25(39-28)23-40(3,4)20-8-6-2;1-5-7-9-10-11-12-13-14-21-36-28-23-33-31(34-24-28)26-15-17-27(18-16-26)37-32(35)30-20-19-29(38-30)25-39(3,4)22-8-6-2;1-5-7-9-10-11-12-13-14-15-26-23-33-31(34-24-26)27-16-18-28(19-17-27)36-32(35)30-21-20-29(37-30)25-38(3,4)22-8-6-2/h16-19,21-22H,5-15,20,23H2,1-4H3;15-20,23-24H,5-14,21-22,25H2,1-4H3;16-21,23-24H,5-15,22,25H2,1-4H3.
What are the key properties of [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate?
[4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate has a molecular weight of 1704.63 g/mol, XLogP of 29.21, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decoxypyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate;[4-(5-decylpyrimidin-2-yl)phenyl] 5-[[butyl(dimethyl)silyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 158224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).