[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate

C26H30N2O3 — CID 139657535

IUPAC[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cnc(CCCCCC(C)OCc3ccccc3)nc2)cc1
InChIInChI=1S/C26H30N2O3/c1-20(30-19-22-10-6-4-7-11-22)9-5-3-8-12-26-27-17-24(18-28-26)23-13-15-25(16-14-23)31-21(2)29/h4,6-7,10-11,13-18,20H,3,5,8-9,12,19H2,1-2H3
InChIKeyQASVLRYYUPRMDS-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.78
Rot. Bonds11

About [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate

[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate (PubChem CID 139657535) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
PubChem CID139657535
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cnc(CCCCCC(C)OCc3ccccc3)nc2)cc1
InChIInChI=1S/C26H30N2O3/c1-20(30-19-22-10-6-4-7-11-22)9-5-3-8-12-26-27-17-24(18-28-26)23-13-15-25(16-14-23)31-21(2)29/h4,6-7,10-11,13-18,20H,3,5,8-9,12,19H2,1-2H3
InChIKeyQASVLRYYUPRMDS-UHFFFAOYSA-N
XLogP5.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.78
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-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
CID 139657658
[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
CID 139657351
[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
CID 139657406
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
[2-[4-(6-hydroxyheptyl)phenyl]pyrimidin-5-yl] acetate
CID 67782335
barium(2+);bis(8-hydroxy-17-phenylmethoxyoctadecanoate)
CID 101300530
[4-(4-phenylbutan-2-ylcarbamoyl)phenyl] acetate
CID 3865423
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate?
The IUPAC name of [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate (CID 139657535) is [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2cnc(CCCCCC(C)OCc3ccccc3)nc2)cc1.
What is the InChIKey of [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate?
The InChIKey is QASVLRYYUPRMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-20(30-19-22-10-6-4-7-11-22)9-5-3-8-12-26-27-17-24(18-28-26)23-13-15-25(16-14-23)31-21(2)29/h4,6-7,10-11,13-18,20H,3,5,8-9,12,19H2,1-2H3.
What are the key properties of [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate?
[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate has a molecular weight of 418.54 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate is sourced from PubChem (CID 139657535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).