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

C25H33FN2O2 — CID 70263525

IUPAC5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)cc1F
InChIInChI=1S/C25H33FN2O2/c1-4-6-10-16-29-20(3)11-8-7-9-12-25-27-18-22(19-28-25)21-13-14-24(23(26)17-21)30-15-5-2/h5,9,12-14,17-20H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyLKKGZZJZJUNOBR-UHFFFAOYSA-N
MW412.55 g/mol
LogP6.63
Rot. Bonds14

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

5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (PubChem CID 70263525) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.

Molecular Properties

Compound Name5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
PubChem CID70263525
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)cc1F
InChIInChI=1S/C25H33FN2O2/c1-4-6-10-16-29-20(3)11-8-7-9-12-25-27-18-22(19-28-25)21-13-14-24(23(26)17-21)30-15-5-2/h5,9,12-14,17-20H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyLKKGZZJZJUNOBR-UHFFFAOYSA-N
XLogP6.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.63
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'}

Analyze 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)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

5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
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-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The IUPAC name of 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine (CID 70263525) is 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine.
What is the SMILES notation for 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The canonical SMILES for 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is C=CCOc1ccc(-c2cnc(C=CCCCC(C)OCCCCC)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
The InChIKey is LKKGZZJZJUNOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-4-6-10-16-29-20(3)11-8-7-9-12-25-27-18-22(19-28-25)21-13-14-24(23(26)17-21)30-15-5-2/h5,9,12-14,17-20H,2,4,6-8,10-11,15-16H2,1,3H3.
What are the key properties of 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine?
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine has a molecular weight of 412.55 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 70263525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).