2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine

C28H36N2O3 — CID 19866116

IUPAC2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OCCC)cc3)cn2)cc1
InChIInChI=1S/C28H36N2O3/c1-4-6-7-8-18-32-26-15-11-24(12-16-26)28-29-19-25(20-30-28)23-9-13-27(14-10-23)33-21-22(3)31-17-5-2/h9-16,19-20,22H,4-8,17-18,21H2,1-3H3
InChIKeyVNQSRBJORDLHQJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.96
Rot. Bonds14

About 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine

2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine (PubChem CID 19866116) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
PubChem CID19866116
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OCCC)cc3)cn2)cc1
InChIInChI=1S/C28H36N2O3/c1-4-6-7-8-18-32-26-15-11-24(12-16-26)28-29-19-25(20-30-28)23-9-13-27(14-10-23)33-21-22(3)31-17-5-2/h9-16,19-20,22H,4-8,17-18,21H2,1-3H3
InChIKeyVNQSRBJORDLHQJ-UHFFFAOYSA-N
XLogP6.96
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-octoxyphenyl)pyrimidine
CID 54220564
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The IUPAC name of 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine (CID 19866116) is 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The canonical SMILES for 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine is CCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OCCC)cc3)cn2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine?
The InChIKey is VNQSRBJORDLHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-4-6-7-8-18-32-26-15-11-24(12-16-26)28-29-19-25(20-30-28)23-9-13-27(14-10-23)33-21-22(3)31-17-5-2/h9-16,19-20,22H,4-8,17-18,21H2,1-3H3.
What are the key properties of 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine?
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine has a molecular weight of 448.61 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine is sourced from PubChem (CID 19866116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).