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

C22H28N2O3 — CID 54484152

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3C)cc2)nc1
InChIInChI=1S/C22H28N2O3/c1-3-4-5-6-7-8-9-17-14-23-21(24-15-17)18-10-12-19(13-11-18)27-22(25)20-16(2)26-20/h10-16,20H,3-9H2,1-2H3/t16-,20-/m1/s1
InChIKeyXRCMBHOGOXQJDY-OXQOHEQNSA-N
MW368.48 g/mol
LogP4.74
Rot. Bonds10

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

[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate (PubChem CID 54484152) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
PubChem CID54484152
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3C)cc2)nc1
InChIInChI=1S/C22H28N2O3/c1-3-4-5-6-7-8-9-17-14-23-21(24-15-17)18-10-12-19(13-11-18)27-22(25)20-16(2)26-20/h10-16,20H,3-9H2,1-2H3/t16-,20-/m1/s1
InChIKeyXRCMBHOGOXQJDY-OXQOHEQNSA-N
XLogP4.74
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.74
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-propyloxirane-2-carboxylate
CID 139647567
[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-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
CID 22134222
[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
CID 10622973
[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
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate (CID 54484152) is [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate is CCCCCCCCc1cnc(-c2ccc(OC(=O)[C@@H]3O[C@@H]3C)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate?
The InChIKey is XRCMBHOGOXQJDY-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-4-5-6-7-8-9-17-14-23-21(24-15-17)18-10-12-19(13-11-18)27-22(25)20-16(2)26-20/h10-16,20H,3-9H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate?
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.74, 10 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-methyloxirane-2-carboxylate is sourced from PubChem (CID 54484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).