[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate

C27H32N2O3 — CID 139657658

IUPAC[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ncc(CCCCCCC(C)OCc3ccccc3)cn2)cc1
InChIInChI=1S/C27H32N2O3/c1-21(31-20-23-11-8-5-9-12-23)10-6-3-4-7-13-24-18-28-27(29-19-24)25-14-16-26(17-15-25)32-22(2)30/h5,8-9,11-12,14-19,21H,3-4,6-7,10,13,20H2,1-2H3
InChIKeyWTDMQILSMXTHDC-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.17
Rot. Bonds12

About [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate

[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate (PubChem CID 139657658) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
PubChem CID139657658
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ncc(CCCCCCC(C)OCc3ccccc3)cn2)cc1
InChIInChI=1S/C27H32N2O3/c1-21(31-20-23-11-8-5-9-12-23)10-6-3-4-7-13-24-18-28-27(29-19-24)25-14-16-26(17-15-25)32-22(2)30/h5,8-9,11-12,14-19,21H,3-4,6-7,10,13,20H2,1-2H3
InChIKeyWTDMQILSMXTHDC-UHFFFAOYSA-N
XLogP6.17
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
CID 139657406
[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
CID 139657535
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
[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
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
5-decyl-2-[4-(4-propoxypentoxy)phenyl]pyrimidine
CID 14388357
2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
CID 23361560
4-[5-(5-trimethylsilyloxyhexyl)pyrimidin-2-yl]phenol
CID 139657253
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430

Frequently Asked Questions

What is the IUPAC name of [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate (CID 139657658) is [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2ncc(CCCCCCC(C)OCc3ccccc3)cn2)cc1.
What is the InChIKey of [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate?
The InChIKey is WTDMQILSMXTHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-21(31-20-23-11-8-5-9-12-23)10-6-3-4-7-13-24-18-28-27(29-19-24)25-14-16-26(17-15-25)32-22(2)30/h5,8-9,11-12,14-19,21H,3-4,6-7,10,13,20H2,1-2H3.
What are the key properties of [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate?
[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate has a molecular weight of 432.56 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate is sourced from PubChem (CID 139657658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).