2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine

C25H36N2O3 — CID 19386208

IUPAC2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2cccc(OCC3OC3CCCC)c2)nc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-8-9-10-15-28-22-17-26-25(27-18-22)20-12-11-13-21(16-20)29-19-24-23(30-24)14-6-4-2/h11-13,16-18,23-24H,3-10,14-15,19H2,1-2H3
InChIKeyHOAZLLFFVCRFTK-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.22
Rot. Bonds15

About 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine

2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine (PubChem CID 19386208) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine.

Molecular Properties

Compound Name2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
PubChem CID19386208
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
SMILESCCCCCCCCOc1cnc(-c2cccc(OCC3OC3CCCC)c2)nc1
InChIInChI=1S/C25H36N2O3/c1-3-5-7-8-9-10-15-28-22-17-26-25(27-18-22)20-12-11-13-21(16-20)29-19-24-23(30-24)14-6-4-2/h11-13,16-18,23-24H,3-10,14-15,19H2,1-2H3
InChIKeyHOAZLLFFVCRFTK-UHFFFAOYSA-N
XLogP6.22
TPSA56.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
CID 57226585
5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
CID 19389357
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]pyrimidin-5-ol
CID 15044372
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
1,3-dihexadecoxybenzene
CID 12686834
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-pentadec-8-enyl-3-(phenoxymethyl)oxirane
CID 54155804

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine?
The IUPAC name of 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine (CID 19386208) is 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine.
What is the SMILES notation for 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine?
The canonical SMILES for 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine is CCCCCCCCOc1cnc(-c2cccc(OCC3OC3CCCC)c2)nc1.
What is the InChIKey of 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine?
The InChIKey is HOAZLLFFVCRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-7-8-9-10-15-28-22-17-26-25(27-18-22)20-12-11-13-21(16-20)29-19-24-23(30-24)14-6-4-2/h11-13,16-18,23-24H,3-10,14-15,19H2,1-2H3.
What are the key properties of 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine?
2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine has a molecular weight of 412.57 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine is sourced from PubChem (CID 19386208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).