2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine

C25H34N2O2 — CID 70263167

IUPAC2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(/C=C/CCCC(C)OCCCCC)nc2)cc1
InChIInChI=1S/C25H34N2O2/c1-4-6-10-18-28-21(3)11-8-7-9-12-25-26-19-23(20-27-25)22-13-15-24(16-14-22)29-17-5-2/h5,9,12-16,19-21H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyCJVQVWIDYMGWRQ-FMIVXFBMSA-N
MW394.56 g/mol
LogP6.49
Rot. Bonds14

About 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine

2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine (PubChem CID 70263167) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
PubChem CID70263167
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2cnc(/C=C/CCCC(C)OCCCCC)nc2)cc1
InChIInChI=1S/C25H34N2O2/c1-4-6-10-18-28-21(3)11-8-7-9-12-25-26-19-23(20-27-25)22-13-15-24(16-14-22)29-17-5-2/h5,9,12-16,19-21H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyCJVQVWIDYMGWRQ-FMIVXFBMSA-N
XLogP6.49
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.49
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

2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
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-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
CID 70261078
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine?
The IUPAC name of 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine (CID 70263167) is 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine?
The canonical SMILES for 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine is C=CCOc1ccc(-c2cnc(/C=C/CCCC(C)OCCCCC)nc2)cc1.
What is the InChIKey of 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine?
The InChIKey is CJVQVWIDYMGWRQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-6-10-18-28-21(3)11-8-7-9-12-25-26-19-23(20-27-25)22-13-15-24(16-14-22)29-17-5-2/h5,9,12-16,19-21H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+.
What are the key properties of 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine?
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine has a molecular weight of 394.56 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine is sourced from PubChem (CID 70263167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).