5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine

C31H40N2O3 — CID 19386200

IUPAC5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCC4OC4CCCC)c3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-3-5-7-8-9-10-19-34-27-17-15-24(16-18-27)31-32-21-26(22-33-31)25-12-11-13-28(20-25)35-23-30-29(36-30)14-6-4-2/h11-13,15-18,20-22,29-30H,3-10,14,19,23H2,1-2H3
InChIKeyJNHXSPMZNBZSAI-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.89
Rot. Bonds16

About 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine

5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine (PubChem CID 19386200) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
PubChem CID19386200
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCC4OC4CCCC)c3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-3-5-7-8-9-10-19-34-27-17-15-24(16-18-27)31-32-21-26(22-33-31)25-12-11-13-28(20-25)35-23-30-29(36-30)14-6-4-2/h11-13,15-18,20-22,29-30H,3-10,14,19,23H2,1-2H3
InChIKeyJNHXSPMZNBZSAI-UHFFFAOYSA-N
XLogP7.89
TPSA56.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.89
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-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
CID 57226585
2-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-5-octoxypyrimidine
CID 19386208
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
5-[(3-butyloxiran-2-yl)methoxy]-2-(6-octoxy-3-pyridinyl)pyrimidine
CID 19389357
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine (CID 19386200) is 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCC4OC4CCCC)c3)cn2)cc1.
What is the InChIKey of 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is JNHXSPMZNBZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-3-5-7-8-9-10-19-34-27-17-15-24(16-18-27)31-32-21-26(22-33-31)25-12-11-13-28(20-25)35-23-30-29(36-30)14-6-4-2/h11-13,15-18,20-22,29-30H,3-10,14,19,23H2,1-2H3.
What are the key properties of 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine?
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 488.67 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 19386200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).