4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol

C26H40N2O2 — CID 57054442

IUPAC4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol
SMILESCCCCCCCCc1cnc(C(CCCO)CCCCOc2ccccc2)nc1
InChIInChI=1S/C26H40N2O2/c1-2-3-4-5-6-8-14-23-21-27-26(28-22-23)24(16-13-19-29)15-11-12-20-30-25-17-9-7-10-18-25/h7,9-10,17-18,21-22,24,29H,2-6,8,11-16,19-20H2,1H3
InChIKeyAFBRISLPVRKBSQ-UHFFFAOYSA-N
MW412.62 g/mol
LogP6.49
Rot. Bonds17

About 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol

4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol (PubChem CID 57054442) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol.

Molecular Properties

Compound Name4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol
PubChem CID57054442
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol
SMILESCCCCCCCCc1cnc(C(CCCO)CCCCOc2ccccc2)nc1
InChIInChI=1S/C26H40N2O2/c1-2-3-4-5-6-8-14-23-21-27-26(28-22-23)24(16-13-19-29)15-11-12-20-30-25-17-9-7-10-18-25/h7,9-10,17-18,21-22,24,29H,2-6,8,11-16,19-20H2,1H3
InChIKeyAFBRISLPVRKBSQ-UHFFFAOYSA-N
XLogP6.49
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.49
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

5-octyl-2-[4-(4-phenylheptoxy)phenyl]pyrimidine
CID 56996998
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
pentoxybenzene;undecane
CID 174778179
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
7-phenoxyheptan-1-ol
CID 15856264

Frequently Asked Questions

What is the IUPAC name of 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol?
The IUPAC name of 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol (CID 57054442) is 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol.
What is the SMILES notation for 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol?
The canonical SMILES for 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol is CCCCCCCCc1cnc(C(CCCO)CCCCOc2ccccc2)nc1.
What is the InChIKey of 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol?
The InChIKey is AFBRISLPVRKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-2-3-4-5-6-8-14-23-21-27-26(28-22-23)24(16-13-19-29)15-11-12-20-30-25-17-9-7-10-18-25/h7,9-10,17-18,21-22,24,29H,2-6,8,11-16,19-20H2,1H3.
What are the key properties of 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol?
4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol has a molecular weight of 412.62 g/mol, XLogP of 6.49, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-octylpyrimidin-2-yl)-8-phenoxyoctan-1-ol is sourced from PubChem (CID 57054442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).