2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine

C29H42N2O — CID 54133589

IUPAC2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine
SMILESCCCCCCCCC=Cc1ccc(-c2ncc(C=CCCCC(C)OCC)cn2)cc1
InChIInChI=1S/C29H42N2O/c1-4-6-7-8-9-10-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-13-16-25(3)32-5-2/h14-15,17-25H,4-13,16H2,1-3H3
InChIKeyNWBSKAHXXYUEFF-UHFFFAOYSA-N
MW434.67 g/mol
LogP8.52
Rot. Bonds16

About 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine

2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine (PubChem CID 54133589) has the molecular formula C29H42N2O and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine.

Molecular Properties

Compound Name2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine
PubChem CID54133589
Molecular FormulaC29H42N2O
Molecular Weight434.67 g/mol
Exact Mass434.33
IUPAC Name2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine
SMILESCCCCCCCCC=Cc1ccc(-c2ncc(C=CCCCC(C)OCC)cn2)cc1
InChIInChI=1S/C29H42N2O/c1-4-6-7-8-9-10-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-13-16-25(3)32-5-2/h14-15,17-25H,4-13,16H2,1-3H3
InChIKeyNWBSKAHXXYUEFF-UHFFFAOYSA-N
XLogP8.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
CID 15452351
(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 19352520
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
3-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]isoquinolin-7-ol
CID 70263304
3-fluoro-4-[6-[4-(6-pentoxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 70264003

Frequently Asked Questions

What is the IUPAC name of 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine?
The IUPAC name of 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine (CID 54133589) is 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine.
What is the SMILES notation for 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine?
The canonical SMILES for 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine is CCCCCCCCC=Cc1ccc(-c2ncc(C=CCCCC(C)OCC)cn2)cc1.
What is the InChIKey of 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine?
The InChIKey is NWBSKAHXXYUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O/c1-4-6-7-8-9-10-11-14-17-26-19-21-28(22-20-26)29-30-23-27(24-31-29)18-15-12-13-16-25(3)32-5-2/h14-15,17-25H,4-13,16H2,1-3H3.
What are the key properties of 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine?
2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine has a molecular weight of 434.67 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dec-1-enylphenyl)-5-(6-ethoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 54133589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).