2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine

C32H50N2O2 — CID 19083480

IUPAC2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(OCCCCCCCCC3CCCC3)cc2)nc1
InChIInChI=1S/C32H50N2O2/c1-2-3-4-5-7-10-16-25-36-31-26-33-32(34-27-31)29-20-22-30(23-21-29)35-24-15-11-8-6-9-12-17-28-18-13-14-19-28/h20-23,26-28H,2-19,24-25H2,1H3
InChIKeyHWHBIRIGMOWPOQ-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.57
Rot. Bonds20

About 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine

2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine (PubChem CID 19083480) has the molecular formula C32H50N2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine.

Molecular Properties

Compound Name2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
PubChem CID19083480
Molecular FormulaC32H50N2O2
Molecular Weight494.76 g/mol
Exact Mass494.39
IUPAC Name2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(OCCCCCCCCC3CCCC3)cc2)nc1
InChIInChI=1S/C32H50N2O2/c1-2-3-4-5-7-10-16-25-36-31-26-33-32(34-27-31)29-20-22-30(23-21-29)35-24-15-11-8-6-9-12-17-28-18-13-14-19-28/h20-23,26-28H,2-19,24-25H2,1H3
InChIKeyHWHBIRIGMOWPOQ-UHFFFAOYSA-N
XLogP9.57
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine?
The IUPAC name of 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine (CID 19083480) is 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine.
What is the SMILES notation for 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine?
The canonical SMILES for 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine is CCCCCCCCCOc1cnc(-c2ccc(OCCCCCCCCC3CCCC3)cc2)nc1.
What is the InChIKey of 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine?
The InChIKey is HWHBIRIGMOWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-2-3-4-5-7-10-16-25-36-31-26-33-32(34-27-31)29-20-22-30(23-21-29)35-24-15-11-8-6-9-12-17-28-18-13-14-19-28/h20-23,26-28H,2-19,24-25H2,1H3.
What are the key properties of 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine?
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine has a molecular weight of 494.76 g/mol, XLogP of 9.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine is sourced from PubChem (CID 19083480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).