5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine

C26H38N2O — CID 70270301

IUPAC5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
SMILESCCCCCCCC=COc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h14,16-22H,3-13,15H2,1-2H3
InChIKeyFLZFTMFINTYYNL-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.91
Rot. Bonds15

About 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine

5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine (PubChem CID 70270301) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
PubChem CID70270301
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
SMILESCCCCCCCC=COc1ccc(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C26H38N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h14,16-22H,3-13,15H2,1-2H3
InChIKeyFLZFTMFINTYYNL-UHFFFAOYSA-N
XLogP7.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
CID 67948351
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
5-[4-(2-methylbutyl)phenyl]-2-(4-oct-1-enoxyphenyl)pyrimidine
CID 67948561
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine?
The IUPAC name of 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine (CID 70270301) is 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine is CCCCCCCC=COc1ccc(-c2ncc(CCCCCCC)cn2)cc1.
What is the InChIKey of 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine?
The InChIKey is FLZFTMFINTYYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-3-5-7-9-10-12-14-20-29-25-18-16-24(17-19-25)26-27-21-23(22-28-26)15-13-11-8-6-4-2/h14,16-22H,3-13,15H2,1-2H3.
What are the key properties of 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine?
5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine has a molecular weight of 394.60 g/mol, XLogP of 7.91, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine is sourced from PubChem (CID 70270301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).