2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine

C29H37FN2O — CID 54492448

IUPAC2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)C(C)CC)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)26-19-31-29(32-20-26)25-15-17-27(18-16-25)33-21-28(30)22(3)5-2/h11-20,22,28H,4-10,21H2,1-3H3
InChIKeyXWRLWQVURZUUBY-UHFFFAOYSA-N
MW448.63 g/mol
LogP8.09
Rot. Bonds13

About 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine

2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine (PubChem CID 54492448) has the molecular formula C29H37FN2O and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
PubChem CID54492448
Molecular FormulaC29H37FN2O
Molecular Weight448.63 g/mol
Exact Mass448.29
IUPAC Name2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)C(C)CC)cc3)nc2)cc1
InChIInChI=1S/C29H37FN2O/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)26-19-31-29(32-20-26)25-15-17-27(18-16-25)33-21-28(30)22(3)5-2/h11-20,22,28H,4-10,21H2,1-3H3
InChIKeyXWRLWQVURZUUBY-UHFFFAOYSA-N
XLogP8.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
2-[4-(2-fluoropropoxy)phenyl]-5-(4-pentylphenyl)pyrimidine
CID 54035190
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-[4-(2-fluoro-4-methylpentoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161202
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine?
The IUPAC name of 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine (CID 54492448) is 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine is CCCCCCCc1ccc(-c2cnc(-c3ccc(OCC(F)C(C)CC)cc3)nc2)cc1.
What is the InChIKey of 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine?
The InChIKey is XWRLWQVURZUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)26-19-31-29(32-20-26)25-15-17-27(18-16-25)33-21-28(30)22(3)5-2/h11-20,22,28H,4-10,21H2,1-3H3.
What are the key properties of 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine?
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine has a molecular weight of 448.63 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 54492448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).