5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane

C55H72N2O4 — CID 91610816

IUPAC5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane
SMILESCCCCOCCCCCCOc1cnc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)nc1.COCCCCOc1ccc(CCCCC2C3CC(C)CC23)cc1
InChIInChI=1S/C33H38N2O2.C22H34O2/c1-3-4-21-36-22-7-5-6-8-23-37-32-24-34-33(35-25-32)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(2)10-12-27;1-17-15-21-20(22(21)16-17)8-4-3-7-18-9-11-19(12-10-18)24-14-6-5-13-23-2/h9-20,24-25H,3-8,21-23H2,1-2H3;9-12,17,20-22H,3-8,13-16H2,1-2H3
InChIKeyZTYPHZXGASGKFU-UHFFFAOYSA-N
MW825.19 g/mol
LogP14.04
Rot. Bonds25

About 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane

5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane (PubChem CID 91610816) has the molecular formula C55H72N2O4 and a molecular weight of 825.19 g/mol. Its IUPAC name is 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane
PubChem CID91610816
Molecular FormulaC55H72N2O4
Molecular Weight825.19 g/mol
Exact Mass824.55
IUPAC Name5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane
SMILESCCCCOCCCCCCOc1cnc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)nc1.COCCCCOc1ccc(CCCCC2C3CC(C)CC23)cc1
InChIInChI=1S/C33H38N2O2.C22H34O2/c1-3-4-21-36-22-7-5-6-8-23-37-32-24-34-33(35-25-32)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(2)10-12-27;1-17-15-21-20(22(21)16-17)8-4-3-7-18-9-11-19(12-10-18)24-14-6-5-13-23-2/h9-20,24-25H,3-8,21-23H2,1-2H3;9-12,17,20-22H,3-8,13-16H2,1-2H3
InChIKeyZTYPHZXGASGKFU-UHFFFAOYSA-N
XLogP14.04
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.19
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane
CID 91484333

Frequently Asked Questions

What is the IUPAC name of 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane?
The IUPAC name of 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane (CID 91610816) is 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane.
What is the SMILES notation for 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane?
The canonical SMILES for 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane is CCCCOCCCCCCOc1cnc(-c2ccc(-c3ccc(-c4ccc(C)cc4)cc3)cc2)nc1.COCCCCOc1ccc(CCCCC2C3CC(C)CC23)cc1.
What is the InChIKey of 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane?
The InChIKey is ZTYPHZXGASGKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2.C22H34O2/c1-3-4-21-36-22-7-5-6-8-23-37-32-24-34-33(35-25-32)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(2)10-12-27;1-17-15-21-20(22(21)16-17)8-4-3-7-18-9-11-19(12-10-18)24-14-6-5-13-23-2/h9-20,24-25H,3-8,21-23H2,1-2H3;9-12,17,20-22H,3-8,13-16H2,1-2H3.
What are the key properties of 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane?
5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane has a molecular weight of 825.19 g/mol, XLogP of 14.04, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane is sourced from PubChem (CID 91610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).