5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine

C29H46N2O2 — CID 14496398

IUPAC5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C29H46N2O2/c1-4-6-7-8-11-14-21-32-27-19-17-26(18-20-27)29-30-23-28(24-31-29)33-22-15-12-9-10-13-16-25(3)5-2/h17-20,23-25H,4-16,21-22H2,1-3H3
InChIKeyRUUQESFESVGPBJ-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.65
Rot. Bonds19

About 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine

5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine (PubChem CID 14496398) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
PubChem CID14496398
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C29H46N2O2/c1-4-6-7-8-11-14-21-32-27-19-17-26(18-20-27)29-30-23-28(24-31-29)33-22-15-12-9-10-13-16-25(3)5-2/h17-20,23-25H,4-16,21-22H2,1-3H3
InChIKeyRUUQESFESVGPBJ-UHFFFAOYSA-N
XLogP8.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
CID 70437697
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602

Frequently Asked Questions

What is the IUPAC name of 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine (CID 14496398) is 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is RUUQESFESVGPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-4-6-7-8-11-14-21-32-27-19-17-26(18-20-27)29-30-23-28(24-31-29)33-22-15-12-9-10-13-16-25(3)5-2/h17-20,23-25H,4-16,21-22H2,1-3H3.
What are the key properties of 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine?
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 454.70 g/mol, XLogP of 8.65, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 14496398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).