5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine

C42H56N2O3 — CID 101389070

IUPAC5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OC)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H56N2O3/c1-3-4-5-6-7-8-9-10-12-15-18-35-33-43-42(44-34-35)38-23-29-41(30-24-38)47-32-17-14-11-13-16-31-46-40-27-21-37(22-28-40)36-19-25-39(45-2)26-20-36/h19-30,33-34H,3-18,31-32H2,1-2H3
InChIKeySIJCBWCFPUFESY-UHFFFAOYSA-N
MW636.92 g/mol
LogP11.69
Rot. Bonds24

About 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine

5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine (PubChem CID 101389070) has the molecular formula C42H56N2O3 and a molecular weight of 636.92 g/mol. Its IUPAC name is 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
PubChem CID101389070
Molecular FormulaC42H56N2O3
Molecular Weight636.92 g/mol
Exact Mass636.43
IUPAC Name5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OC)cc4)cc3)cc2)nc1
InChIInChI=1S/C42H56N2O3/c1-3-4-5-6-7-8-9-10-12-15-18-35-33-43-42(44-34-35)38-23-29-41(30-24-38)47-32-17-14-11-13-16-31-46-40-27-21-37(22-28-40)36-19-25-39(45-2)26-20-36/h19-30,33-34H,3-18,31-32H2,1-2H3
InChIKeySIJCBWCFPUFESY-UHFFFAOYSA-N
XLogP11.69
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]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-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-pentylpyrimidine
CID 21288727
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661

Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine?
The IUPAC name of 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine (CID 101389070) is 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine?
The canonical SMILES for 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OC)cc4)cc3)cc2)nc1.
What is the InChIKey of 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine?
The InChIKey is SIJCBWCFPUFESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O3/c1-3-4-5-6-7-8-9-10-12-15-18-35-33-43-42(44-34-35)38-23-29-41(30-24-38)47-32-17-14-11-13-16-31-46-40-27-21-37(22-28-40)36-19-25-39(45-2)26-20-36/h19-30,33-34H,3-18,31-32H2,1-2H3.
What are the key properties of 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine?
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine has a molecular weight of 636.92 g/mol, XLogP of 11.69, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine is sourced from PubChem (CID 101389070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).