[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate

C25H32N2O2 — CID 54097334

IUPAC[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(c2ccc(-c3ncc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C25H32N2O2/c1-3-5-6-8-19-17-26-25(27-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)29-24(28)7-4-2/h4,7,9-12,17-18,21,23H,3,5-6,8,13-16H2,1-2H3
InChIKeyMYAVSZIHSHTTJS-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.02
Rot. Bonds8

About [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate (PubChem CID 54097334) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
PubChem CID54097334
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(c2ccc(-c3ncc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C25H32N2O2/c1-3-5-6-8-19-17-26-25(27-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)29-24(28)7-4-2/h4,7,9-12,17-18,21,23H,3,5-6,8,13-16H2,1-2H3
InChIKeyMYAVSZIHSHTTJS-UHFFFAOYSA-N
XLogP6.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
CID 18646633
pentyl 1-cyano-4-[4-(5-heptylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636105
pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636106
2-(4-cyclohexylphenyl)-5-(4-hexylphenyl)pyrimidine
CID 54327235
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate?
The IUPAC name of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate (CID 54097334) is [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate?
The canonical SMILES for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(c2ccc(-c3ncc(CCCCC)cn3)cc2)CC1.
What is the InChIKey of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate?
The InChIKey is MYAVSZIHSHTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-3-5-6-8-19-17-26-25(27-18-19)22-11-9-20(10-12-22)21-13-15-23(16-14-21)29-24(28)7-4-2/h4,7,9-12,17-18,21,23H,3,5-6,8,13-16H2,1-2H3.
What are the key properties of [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate?
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate is sourced from PubChem (CID 54097334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).