[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate

C24H26N2O3 — CID 139657406

IUPAC[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ncc(CCCC(C)OCc3ccccc3)cn2)cc1
InChIInChI=1S/C24H26N2O3/c1-18(28-17-20-8-4-3-5-9-20)7-6-10-21-15-25-24(26-16-21)22-11-13-23(14-12-22)29-19(2)27/h3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3
InChIKeyOSFSFKVDPFKCAK-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.00
Rot. Bonds9

About [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate

[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate (PubChem CID 139657406) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
PubChem CID139657406
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ncc(CCCC(C)OCc3ccccc3)cn2)cc1
InChIInChI=1S/C24H26N2O3/c1-18(28-17-20-8-4-3-5-9-20)7-6-10-21-15-25-24(26-16-21)22-11-13-23(14-12-22)29-19(2)27/h3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3
InChIKeyOSFSFKVDPFKCAK-UHFFFAOYSA-N
XLogP5.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 55.00
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-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
CID 139657658
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
CID 139657535
[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
CID 139657351
[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate
CID 67782335
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
CID 23361560
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
CID 135841595
4-[5-(5-trimethylsilyloxyhexyl)pyrimidin-2-yl]phenol
CID 139657253

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate (CID 139657406) is [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2ncc(CCCC(C)OCc3ccccc3)cn2)cc1.
What is the InChIKey of [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate?
The InChIKey is OSFSFKVDPFKCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-18(28-17-20-8-4-3-5-9-20)7-6-10-21-15-25-24(26-16-21)22-11-13-23(14-12-22)29-19(2)27/h3-5,8-9,11-16,18H,6-7,10,17H2,1-2H3.
What are the key properties of [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate?
[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate has a molecular weight of 390.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate is sourced from PubChem (CID 139657406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).