4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol

C25H30N2O2 — CID 139657587

IUPAC4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(CCCCCCCCOCc3ccccc3)cn2)cc1
InChIInChI=1S/C25H30N2O2/c28-24-15-13-23(14-16-24)25-26-18-22(19-27-25)12-6-3-1-2-4-9-17-29-20-21-10-7-5-8-11-21/h5,7-8,10-11,13-16,18-19,28H,1-4,6,9,12,17,20H2
InChIKeyYYQGTTNYYUDLTC-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.95
Rot. Bonds12

About 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol

4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol (PubChem CID 139657587) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol
PubChem CID139657587
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(CCCCCCCCOCc3ccccc3)cn2)cc1
InChIInChI=1S/C25H30N2O2/c28-24-15-13-23(14-16-24)25-26-18-22(19-27-25)12-6-3-1-2-4-9-17-29-20-21-10-7-5-8-11-21/h5,7-8,10-11,13-16,18-19,28H,1-4,6,9,12,17,20H2
InChIKeyYYQGTTNYYUDLTC-UHFFFAOYSA-N
XLogP5.95
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
CID 135841595
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenol
CID 137177178
2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
CID 23361560
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
2-(6-phenylhexoxymethyl)phenol
CID 67178479

Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol?
The IUPAC name of 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol (CID 139657587) is 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol is Oc1ccc(-c2ncc(CCCCCCCCOCc3ccccc3)cn2)cc1.
What is the InChIKey of 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol?
The InChIKey is YYQGTTNYYUDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24-15-13-23(14-16-24)25-26-18-22(19-27-25)12-6-3-1-2-4-9-17-29-20-21-10-7-5-8-11-21/h5,7-8,10-11,13-16,18-19,28H,1-4,6,9,12,17,20H2.
What are the key properties of 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol?
4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol has a molecular weight of 390.53 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 139657587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).