[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate

C21H17N3O2 — CID 21393231

IUPAC[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-3-20(25)26-19-10-8-16(9-11-19)18-13-23-21(24-14-18)17-6-4-15(12-22)5-7-17/h4-11,13-14H,2-3H2,1H3
InChIKeyINHGKURZAHJYKL-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.39
Rot. Bonds5

About [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate

[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate (PubChem CID 21393231) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
PubChem CID21393231
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1
InChIInChI=1S/C21H17N3O2/c1-2-3-20(25)26-19-10-8-16(9-11-19)18-13-23-21(24-14-18)17-6-4-15(12-22)5-7-17/h4-11,13-14H,2-3H2,1H3
InChIKeyINHGKURZAHJYKL-UHFFFAOYSA-N
XLogP4.39
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.39
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-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile;4-[5-(4-pent-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 162048919
(4-cyanophenyl) propanoate
CID 643285
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
CID 158928935
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate?
The IUPAC name of [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate (CID 21393231) is [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate.
What is the SMILES notation for [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate?
The canonical SMILES for [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.
What is the InChIKey of [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate?
The InChIKey is INHGKURZAHJYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-3-20(25)26-19-10-8-16(9-11-19)18-13-23-21(24-14-18)17-6-4-15(12-22)5-7-17/h4-11,13-14H,2-3H2,1H3.
What are the key properties of [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate?
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate has a molecular weight of 343.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate is sourced from PubChem (CID 21393231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).