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

C29H37FN2O2 — CID 54512146

IUPAC2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCC)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O2/c1-3-5-7-9-19-33-27-15-11-23(12-16-27)25-20-31-29(32-21-25)24-13-17-28(18-14-24)34-22-26(30)10-8-6-4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3
InChIKeyYJWNVSDLKKXSIH-UHFFFAOYSA-N
MW464.63 g/mol
LogP8.07
Rot. Bonds15

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

2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine (PubChem CID 54512146) has the molecular formula C29H37FN2O2 and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
PubChem CID54512146
Molecular FormulaC29H37FN2O2
Molecular Weight464.63 g/mol
Exact Mass464.28
IUPAC Name2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
SMILESCCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCC)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O2/c1-3-5-7-9-19-33-27-15-11-23(12-16-27)25-20-31-29(32-21-25)24-13-17-28(18-14-24)34-22-26(30)10-8-6-4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3
InChIKeyYJWNVSDLKKXSIH-UHFFFAOYSA-N
XLogP8.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)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-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
2-[4-(2-fluoro-4-methylpentoxy)phenyl]-5-(4-heptoxyphenyl)pyrimidine
CID 54563076

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine (CID 54512146) is 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine is CCCCCCOc1ccc(-c2cnc(-c3ccc(OCC(F)CCCCC)cc3)nc2)cc1.
What is the InChIKey of 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
The InChIKey is YJWNVSDLKKXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O2/c1-3-5-7-9-19-33-27-15-11-23(12-16-27)25-20-31-29(32-21-25)24-13-17-28(18-14-24)34-22-26(30)10-8-6-4-2/h11-18,20-21,26H,3-10,19,22H2,1-2H3.
What are the key properties of 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine?
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine has a molecular weight of 464.63 g/mol, XLogP of 8.07, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine is sourced from PubChem (CID 54512146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).