[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate

C24H32N2O3 — CID 139647567

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3CCC)cc2)nc1
InChIInChI=1S/C24H32N2O3/c1-3-5-6-7-8-9-11-18-16-25-23(26-17-18)19-12-14-20(15-13-19)28-24(27)22-21(29-22)10-4-2/h12-17,21-22H,3-11H2,1-2H3/t21-,22-/m1/s1
InChIKeyXQWLXQZEXJGAFV-FGZHOGPDSA-N
MW396.53 g/mol
LogP5.52
Rot. Bonds12

About [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate

[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate (PubChem CID 139647567) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
PubChem CID139647567
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3CCC)cc2)nc1
InChIInChI=1S/C24H32N2O3/c1-3-5-6-7-8-9-11-18-16-25-23(26-17-18)19-12-14-20(15-13-19)28-24(27)22-21(29-22)10-4-2/h12-17,21-22H,3-11H2,1-2H3/t21-,22-/m1/s1
InChIKeyXQWLXQZEXJGAFV-FGZHOGPDSA-N
XLogP5.52
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.52
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
CID 10622973
[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 22860528
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
CID 22134222
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate (CID 139647567) is [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate is CCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3CCC)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The InChIKey is XQWLXQZEXJGAFV-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-5-6-7-8-9-11-18-16-25-23(26-17-18)19-12-14-20(15-13-19)28-24(27)22-21(29-22)10-4-2/h12-17,21-22H,3-11H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate is sourced from PubChem (CID 139647567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).