[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate

C21H20N2O2S — CID 3753774

IUPAC[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2nccc(-c3cccs3)n2)cc1)C1CCCCC1
InChIInChI=1S/C21H20N2O2S/c24-21(16-5-2-1-3-6-16)25-17-10-8-15(9-11-17)20-22-13-12-18(23-20)19-7-4-14-26-19/h4,7-14,16H,1-3,5-6H2
InChIKeyITBLLTHDOOMAIF-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.36
Rot. Bonds4

About [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate

[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate (PubChem CID 3753774) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate
PubChem CID3753774
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc(-c2nccc(-c3cccs3)n2)cc1)C1CCCCC1
InChIInChI=1S/C21H20N2O2S/c24-21(16-5-2-1-3-6-16)25-17-10-8-15(9-11-17)20-22-13-12-18(23-20)19-7-4-14-26-19/h4,7-14,16H,1-3,5-6H2
InChIKeyITBLLTHDOOMAIF-UHFFFAOYSA-N
XLogP5.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
CID 787369
4-(4-thiophen-2-ylpyrimidin-2-yl)aniline
CID 116899039
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
2-[4-[(4-methylphenyl)methoxy]phenyl]-4-thiophen-2-ylpyrimidine
CID 3777504
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-thiophen-2-yl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidine
CID 3783532
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetamide
CID 1472250
pyridin-3-yl cyclohexanecarboxylate
CID 151250371
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 108766306
(2-chloro-4-pyridinyl) cyclopentanecarboxylate
CID 174614850

Frequently Asked Questions

What is the IUPAC name of [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate (CID 3753774) is [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate is O=C(Oc1ccc(-c2nccc(-c3cccs3)n2)cc1)C1CCCCC1.
What is the InChIKey of [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate?
The InChIKey is ITBLLTHDOOMAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-21(16-5-2-1-3-6-16)25-17-10-8-15(9-11-17)20-22-13-12-18(23-20)19-7-4-14-26-19/h4,7-14,16H,1-3,5-6H2.
What are the key properties of [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate?
[4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate has a molecular weight of 364.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-thiophen-2-ylpyrimidin-2-yl)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 3753774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).