5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine

C25H32F2N2O — CID 70265300

IUPAC5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F
InChIInChI=1S/C25H32F2N2O/c1-4-6-10-16-30-19(3)12-8-7-9-13-23-28-17-21(18-29-23)22-15-14-20(11-5-2)24(26)25(22)27/h5,9,13-15,17-19H,2,4,6-8,10-12,16H2,1,3H3
InChIKeyNNJQYQDBAXFUJR-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.93
Rot. Bonds13

About 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine

5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (PubChem CID 70265300) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.

Molecular Properties

Compound Name5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
PubChem CID70265300
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F
InChIInChI=1S/C25H32F2N2O/c1-4-6-10-16-30-19(3)12-8-7-9-13-23-28-17-21(18-29-23)22-15-14-20(11-5-2)24(26)25(22)27/h5,9,13-15,17-19H,2,4,6-8,10-12,16H2,1,3H3
InChIKeyNNJQYQDBAXFUJR-UHFFFAOYSA-N
XLogP6.93
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The IUPAC name of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (CID 70265300) is 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.
What is the SMILES notation for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The canonical SMILES for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is C=CCc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The InChIKey is NNJQYQDBAXFUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O/c1-4-6-10-16-30-19(3)12-8-7-9-13-23-28-17-21(18-29-23)22-15-14-20(11-5-2)24(26)25(22)27/h5,9,13-15,17-19H,2,4,6-8,10-12,16H2,1,3H3.
What are the key properties of 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine has a molecular weight of 414.54 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 70265300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).