5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine

C26H30N2O3 — CID 57226585

IUPAC5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
SMILESCCCC[C@@H]1O[C@H]1COc1ccc(-c2cnc(-c3cccc(OCCC)c3)nc2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-9-24-25(31-24)18-30-22-12-10-19(11-13-22)21-16-27-26(28-17-21)20-7-6-8-23(15-20)29-14-4-2/h6-8,10-13,15-17,24-25H,3-5,9,14,18H2,1-2H3/t24-,25-/m0/s1
InChIKeyVYFZDULFWGEJPG-DQEYMECFSA-N
MW418.54 g/mol
LogP5.94
Rot. Bonds11

About 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine

5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine (PubChem CID 57226585) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
PubChem CID57226585
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
SMILESCCCC[C@@H]1O[C@H]1COc1ccc(-c2cnc(-c3cccc(OCCC)c3)nc2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-5-9-24-25(31-24)18-30-22-12-10-19(11-13-22)21-16-27-26(28-17-21)20-7-6-8-23(15-20)29-14-4-2/h6-8,10-13,15-17,24-25H,3-5,9,14,18H2,1-2H3/t24-,25-/m0/s1
InChIKeyVYFZDULFWGEJPG-DQEYMECFSA-N
XLogP5.94
TPSA56.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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]pyrimidin-5-ol
CID 15044372
2-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-5-dodecylpyrimidine
CID 57314804
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
5-iodo-N-methyl-2-(3-propoxyphenyl)pyrimidin-4-amine
CID 66296662
4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618837
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine?
The IUPAC name of 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine (CID 57226585) is 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine?
The canonical SMILES for 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine is CCCC[C@@H]1O[C@H]1COc1ccc(-c2cnc(-c3cccc(OCCC)c3)nc2)cc1.
What is the InChIKey of 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine?
The InChIKey is VYFZDULFWGEJPG-DQEYMECFSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-5-9-24-25(31-24)18-30-22-12-10-19(11-13-22)21-16-27-26(28-17-21)20-7-6-8-23(15-20)29-14-4-2/h6-8,10-13,15-17,24-25H,3-5,9,14,18H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine?
5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine has a molecular weight of 418.54 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine is sourced from PubChem (CID 57226585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).