[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate

C23H24N2O2 — CID 158928935

IUPAC[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)cn2)cc1
InChIInChI=1S/C23H24N2O2/c1-5-21(26)27-20-12-8-17(9-13-20)22-24-14-18(15-25-22)16-6-10-19(11-7-16)23(2,3)4/h6-15H,5H2,1-4H3
InChIKeyJIUJSLIQUFZQAX-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.42
Rot. Bonds4

About [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate

[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate (PubChem CID 158928935) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
PubChem CID158928935
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)cn2)cc1
InChIInChI=1S/C23H24N2O2/c1-5-21(26)27-20-12-8-17(9-13-20)22-24-14-18(15-25-22)16-6-10-19(11-7-16)23(2,3)4/h6-15H,5H2,1-4H3
InChIKeyJIUJSLIQUFZQAX-UHFFFAOYSA-N
XLogP5.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
bis(4-tert-butylphenyl) propanedioate
CID 56991121
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[4-[[4-(4-propanoyloxyphenyl)phenyl]methyl]phenyl]phenyl] propanoate
CID 155670242
5-(4-tert-butylphenyl)-2-(4-fluorophenyl)pyrimidine
CID 101484197
5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
CID 160558757
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
(2R)-4-(4-tert-butylphenyl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoic acid
CID 152868963
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate?
The IUPAC name of [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate (CID 158928935) is [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate.
What is the SMILES notation for [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate?
The canonical SMILES for [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate is CCC(=O)Oc1ccc(-c2ncc(-c3ccc(C(C)(C)C)cc3)cn2)cc1.
What is the InChIKey of [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate?
The InChIKey is JIUJSLIQUFZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-5-21(26)27-20-12-8-17(9-13-20)22-24-14-18(15-25-22)16-6-10-19(11-7-16)23(2,3)4/h6-15H,5H2,1-4H3.
What are the key properties of [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate?
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate has a molecular weight of 360.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate is sourced from PubChem (CID 158928935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).