4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine

C31H46N2O2 — CID 67626466

IUPAC4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine
SMILESCCCC=CCCCCc1ccnc(-c2ccc(CCCCCC(C)OC3CCCCO3)cc2)n1
InChIInChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-12-17-29-23-24-32-31(33-29)28-21-19-27(20-22-28)16-11-9-10-15-26(2)35-30-18-13-14-25-34-30/h5-6,19-24,26,30H,3-4,7-18,25H2,1-2H3
InChIKeyNKASTMKDTAQNHQ-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.25
Rot. Bonds16

About 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine

4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine (PubChem CID 67626466) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine
PubChem CID67626466
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine
SMILESCCCC=CCCCCc1ccnc(-c2ccc(CCCCCC(C)OC3CCCCO3)cc2)n1
InChIInChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-12-17-29-23-24-32-31(33-29)28-21-19-27(20-22-28)16-11-9-10-15-26(2)35-30-18-13-14-25-34-30/h5-6,19-24,26,30H,3-4,7-18,25H2,1-2H3
InChIKeyNKASTMKDTAQNHQ-UHFFFAOYSA-N
XLogP8.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine?
The IUPAC name of 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine (CID 67626466) is 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine.
What is the SMILES notation for 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine?
The canonical SMILES for 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine is CCCC=CCCCCc1ccnc(-c2ccc(CCCCCC(C)OC3CCCCO3)cc2)n1.
What is the InChIKey of 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine?
The InChIKey is NKASTMKDTAQNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-3-4-5-6-7-8-12-17-29-23-24-32-31(33-29)28-21-19-27(20-22-28)16-11-9-10-15-26(2)35-30-18-13-14-25-34-30/h5-6,19-24,26,30H,3-4,7-18,25H2,1-2H3.
What are the key properties of 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine?
4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine has a molecular weight of 478.72 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-non-5-enyl-2-[4-[6-(oxan-2-yloxy)heptyl]phenyl]pyrimidine is sourced from PubChem (CID 67626466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).