2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine

C28H34F2N2O — CID 19771458

IUPAC2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCCC)cc3)c(F)c2F)nc1
InChIInChI=1S/C28H34F2N2O/c1-3-5-7-8-9-11-21-19-31-28(32-20-21)25-17-16-24(26(29)27(25)30)22-12-14-23(15-13-22)33-18-10-6-4-2/h12-17,19-20H,3-11,18H2,1-2H3
InChIKeyVKQNFMVTFJDOSC-UHFFFAOYSA-N
MW452.59 g/mol
LogP8.17
Rot. Bonds13

About 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine

2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine (PubChem CID 19771458) has the molecular formula C28H34F2N2O and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
PubChem CID19771458
Molecular FormulaC28H34F2N2O
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCCC)cc3)c(F)c2F)nc1
InChIInChI=1S/C28H34F2N2O/c1-3-5-7-8-9-11-21-19-31-28(32-20-21)25-17-16-24(26(29)27(25)30)22-12-14-23(15-13-22)33-18-10-6-4-2/h12-17,19-20H,3-11,18H2,1-2H3
InChIKeyVKQNFMVTFJDOSC-UHFFFAOYSA-N
XLogP8.17
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine 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

1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
7-[4-[2,3-difluoro-4-(4-hexylphenyl)phenyl]phenoxy]heptan-1-ol
CID 91403300
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine (CID 19771458) is 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCCC)cc3)c(F)c2F)nc1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine?
The InChIKey is VKQNFMVTFJDOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O/c1-3-5-7-8-9-11-21-19-31-28(32-20-21)25-17-16-24(26(29)27(25)30)22-12-14-23(15-13-22)33-18-10-6-4-2/h12-17,19-20H,3-11,18H2,1-2H3.
What are the key properties of 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine?
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine has a molecular weight of 452.59 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 19771458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).