5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine

C29H46N2O3 — CID 139657337

IUPAC5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(CCCCCOCCOCC)nc2)cc1
InChIInChI=1S/C29H46N2O3/c1-3-5-6-7-8-9-10-14-21-34-28-18-16-26(17-19-28)27-24-30-29(31-25-27)15-12-11-13-20-33-23-22-32-4-2/h16-19,24-25H,3-15,20-23H2,1-2H3
InChIKeyDFZMKWJKHDALOZ-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.43
Rot. Bonds21

About 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine

5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine (PubChem CID 139657337) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine.

Molecular Properties

Compound Name5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
PubChem CID139657337
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Name5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(CCCCCOCCOCC)nc2)cc1
InChIInChI=1S/C29H46N2O3/c1-3-5-6-7-8-9-10-14-21-34-28-18-16-26(17-19-28)27-24-30-29(31-25-27)15-12-11-13-20-33-23-22-32-4-2/h16-19,24-25H,3-15,20-23H2,1-2H3
InChIKeyDFZMKWJKHDALOZ-UHFFFAOYSA-N
XLogP7.43
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
5-(4-nonoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839963
5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839624
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-[4-(5-ethoxypentoxy)phenyl]-5-nonylpyridine
CID 22445582
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-(5-ethoxypentoxy)-2-(4-nonylphenyl)pyridine
CID 22445574
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500

Frequently Asked Questions

What is the IUPAC name of 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The IUPAC name of 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine (CID 139657337) is 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine.
What is the SMILES notation for 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The canonical SMILES for 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine is CCCCCCCCCCOc1ccc(-c2cnc(CCCCCOCCOCC)nc2)cc1.
What is the InChIKey of 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
The InChIKey is DFZMKWJKHDALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-3-5-6-7-8-9-10-14-21-34-28-18-16-26(17-19-28)27-24-30-29(31-25-27)15-12-11-13-20-33-23-22-32-4-2/h16-19,24-25H,3-15,20-23H2,1-2H3.
What are the key properties of 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine?
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine has a molecular weight of 470.70 g/mol, XLogP of 7.43, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine is sourced from PubChem (CID 139657337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).