5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine

C28H40N2O4 — CID 139657254

IUPAC5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
SMILESCC(CCCCCCc1cnc(-c2ccc(OC3CCCCO3)cc2)nc1)OC1CCCCO1
InChIInChI=1S/C28H40N2O4/c1-22(33-26-12-6-8-18-31-26)10-4-2-3-5-11-23-20-29-28(30-21-23)24-14-16-25(17-15-24)34-27-13-7-9-19-32-27/h14-17,20-22,26-27H,2-13,18-19H2,1H3
InChIKeyYFEKLNWANOZCBH-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.47
Rot. Bonds12

About 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine

5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine (PubChem CID 139657254) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
PubChem CID139657254
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
SMILESCC(CCCCCCc1cnc(-c2ccc(OC3CCCCO3)cc2)nc1)OC1CCCCO1
InChIInChI=1S/C28H40N2O4/c1-22(33-26-12-6-8-18-31-26)10-4-2-3-5-11-23-20-29-28(30-21-23)24-14-16-25(17-15-24)34-27-13-7-9-19-32-27/h14-17,20-22,26-27H,2-13,18-19H2,1H3
InChIKeyYFEKLNWANOZCBH-UHFFFAOYSA-N
XLogP6.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
CID 139657653
2-[4-(oxan-2-yloxy)pentyl]-5-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657439
5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
CID 139657569
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
7-[2-(4-decoxyphenyl)pyrimidin-5-yl]heptan-2-yloxy-trimethylsilane
CID 139657691
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
2-[4-(4-octoxypentoxy)phenyl]-5-octylpyrimidine
CID 14388356
2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol
CID 18662850
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818
5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
CID 67826945

Frequently Asked Questions

What is the IUPAC name of 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine?
The IUPAC name of 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine (CID 139657254) is 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine.
What is the SMILES notation for 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine?
The canonical SMILES for 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine is CC(CCCCCCc1cnc(-c2ccc(OC3CCCCO3)cc2)nc1)OC1CCCCO1.
What is the InChIKey of 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine?
The InChIKey is YFEKLNWANOZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-22(33-26-12-6-8-18-31-26)10-4-2-3-5-11-23-20-29-28(30-21-23)24-14-16-25(17-15-24)34-27-13-7-9-19-32-27/h14-17,20-22,26-27H,2-13,18-19H2,1H3.
What are the key properties of 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine?
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine has a molecular weight of 468.64 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine is sourced from PubChem (CID 139657254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).