5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine

C28H44N2O2 — CID 67864487

IUPAC5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
SMILESCCCCCCCCCOc1ncc(-c2ccc(OCCCCCCC(C)C)cc2)cn1
InChIInChI=1S/C28H44N2O2/c1-4-5-6-7-8-10-14-21-32-28-29-22-26(23-30-28)25-16-18-27(19-17-25)31-20-13-11-9-12-15-24(2)3/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyPRXYWWNYJQABIK-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.26
Rot. Bonds18

About 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine

5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine (PubChem CID 67864487) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine.

Molecular Properties

Compound Name5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
PubChem CID67864487
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
SMILESCCCCCCCCCOc1ncc(-c2ccc(OCCCCCCC(C)C)cc2)cn1
InChIInChI=1S/C28H44N2O2/c1-4-5-6-7-8-10-14-21-32-28-29-22-26(23-30-28)25-16-18-27(19-17-25)31-20-13-11-9-12-15-24(2)3/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyPRXYWWNYJQABIK-UHFFFAOYSA-N
XLogP8.26
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.26
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-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444
[dimethyl(trimethylsilylmethyl)silyl]methyl-[11-[5-(4-hexoxyphenyl)pyrimidin-2-yl]oxyundecyl]-dimethylsilane
CID 102334406
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
CID 102334408
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281

Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine?
The IUPAC name of 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine (CID 67864487) is 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine.
What is the SMILES notation for 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine?
The canonical SMILES for 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine is CCCCCCCCCOc1ncc(-c2ccc(OCCCCCCC(C)C)cc2)cn1.
What is the InChIKey of 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine?
The InChIKey is PRXYWWNYJQABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-4-5-6-7-8-10-14-21-32-28-29-22-26(23-30-28)25-16-18-27(19-17-25)31-20-13-11-9-12-15-24(2)3/h16-19,22-24H,4-15,20-21H2,1-3H3.
What are the key properties of 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine?
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine has a molecular weight of 440.67 g/mol, XLogP of 8.26, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine is sourced from PubChem (CID 67864487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).