5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine

C26H38N2O2 — CID 67865092

IUPAC5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
SMILESCC/C=C\CCCCOc1ccc(-c2ncc(O[C@@H](C)CCCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O2/c1-4-6-8-10-11-13-19-29-24-17-15-23(16-18-24)26-27-20-25(21-28-26)30-22(3)14-12-9-7-5-2/h6,8,15-18,20-22H,4-5,7,9-14,19H2,1-3H3/b8-6-/t22-/m0/s1
InChIKeyFZGDMTBFJZZXLO-QGHLFXPHSA-N
MW410.60 g/mol
LogP7.40
Rot. Bonds15

About 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine

5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine (PubChem CID 67865092) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
PubChem CID67865092
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine
SMILESCC/C=C\CCCCOc1ccc(-c2ncc(O[C@@H](C)CCCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O2/c1-4-6-8-10-11-13-19-29-24-17-15-23(16-18-24)26-27-20-25(21-28-26)30-22(3)14-12-9-7-5-2/h6,8,15-18,20-22H,4-5,7,9-14,19H2,1-3H3/b8-6-/t22-/m0/s1
InChIKeyFZGDMTBFJZZXLO-QGHLFXPHSA-N
XLogP7.40
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
5-[(6S)-6-methyloctyl]-2-(4-oct-5-enoxyphenyl)pyrimidine
CID 54411281
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine?
The IUPAC name of 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine (CID 67865092) is 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine?
The canonical SMILES for 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine is CC/C=C\CCCCOc1ccc(-c2ncc(O[C@@H](C)CCCCCC)cn2)cc1.
What is the InChIKey of 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine?
The InChIKey is FZGDMTBFJZZXLO-QGHLFXPHSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-4-6-8-10-11-13-19-29-24-17-15-23(16-18-24)26-27-20-25(21-28-26)30-22(3)14-12-9-7-5-2/h6,8,15-18,20-22H,4-5,7,9-14,19H2,1-3H3/b8-6-/t22-/m0/s1.
What are the key properties of 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine?
5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine has a molecular weight of 410.60 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-octan-2-yl]oxy-2-[4-[(Z)-oct-5-enoxy]phenyl]pyrimidine is sourced from PubChem (CID 67865092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).