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

C25H32F2N2O2 — CID 70264027

IUPAC5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F
InChIInChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-23-28-17-20(18-29-23)21-13-14-22(31-15-5-2)25(27)24(21)26/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyYMSZYEWJQFQKOC-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.77
Rot. Bonds14

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

5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (PubChem CID 70264027) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.

Molecular Properties

Compound Name5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
PubChem CID70264027
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F
InChIInChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-23-28-17-20(18-29-23)21-13-14-22(31-15-5-2)25(27)24(21)26/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyYMSZYEWJQFQKOC-UHFFFAOYSA-N
XLogP6.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The IUPAC name of 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (CID 70264027) is 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.
What is the SMILES notation for 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The canonical SMILES for 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is C=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The InChIKey is YMSZYEWJQFQKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-23-28-17-20(18-29-23)21-13-14-22(31-15-5-2)25(27)24(21)26/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3.
What are the key properties of 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine has a molecular weight of 430.54 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 70264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).