2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine

C28H36N2O2 — CID 19386230

IUPAC2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(-c3cccc(OCCCCCC)c3)nc2)cc1
InChIInChI=1S/C28H36N2O2/c1-3-5-7-9-18-31-26-16-14-23(15-17-26)25-21-29-28(30-22-25)24-12-11-13-27(20-24)32-19-10-8-6-4-2/h11-17,20-22H,3-10,18-19H2,1-2H3
InChIKeyHMBJNCBFGCICQT-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.73
Rot. Bonds14

About 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine

2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine (PubChem CID 19386230) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
PubChem CID19386230
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(-c3cccc(OCCCCCC)c3)nc2)cc1
InChIInChI=1S/C28H36N2O2/c1-3-5-7-9-18-31-26-16-14-23(15-17-26)25-21-29-28(30-22-25)24-12-11-13-27(20-24)32-19-10-8-6-4-2/h11-17,20-22H,3-10,18-19H2,1-2H3
InChIKeyHMBJNCBFGCICQT-UHFFFAOYSA-N
XLogP7.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
CID 19386221
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-[4-[[(2S,3S)-3-butyloxiran-2-yl]methoxy]phenyl]-2-(3-propoxyphenyl)pyrimidine
CID 57226585
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
4-(3-octadecoxyphenyl)phenol
CID 91091323

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine?
The IUPAC name of 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine (CID 19386230) is 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine.
What is the SMILES notation for 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine?
The canonical SMILES for 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine is CCCCCCOc1ccc(-c2cnc(-c3cccc(OCCCCCC)c3)nc2)cc1.
What is the InChIKey of 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine?
The InChIKey is HMBJNCBFGCICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-3-5-7-9-18-31-26-16-14-23(15-17-26)25-21-29-28(30-22-25)24-12-11-13-27(20-24)32-19-10-8-6-4-2/h11-17,20-22H,3-10,18-19H2,1-2H3.
What are the key properties of 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine?
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine has a molecular weight of 432.61 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine is sourced from PubChem (CID 19386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).