[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate

C33H44N2O2 — CID 18647361

IUPAC[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCC[C@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C33H44N2O2/c1-4-6-7-8-9-10-14-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-12-11-13-26(3)5-2/h16-26H,4-15H2,1-3H3/t26-/m1/s1
InChIKeyAAALGOZMBFQNIU-AREMUKBSSA-N
MW500.73 g/mol
LogP9.23
Rot. Bonds16

About [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate

[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate (PubChem CID 18647361) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate.

Molecular Properties

Compound Name[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
PubChem CID18647361
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCC[C@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C33H44N2O2/c1-4-6-7-8-9-10-14-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-12-11-13-26(3)5-2/h16-26H,4-15H2,1-3H3/t26-/m1/s1
InChIKeyAAALGOZMBFQNIU-AREMUKBSSA-N
XLogP9.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.23
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

[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate?
The IUPAC name of [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate (CID 18647361) is [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate.
What is the SMILES notation for [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate?
The canonical SMILES for [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate is CCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)CCCC[C@H](C)CC)cn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate?
The InChIKey is AAALGOZMBFQNIU-AREMUKBSSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-4-6-7-8-9-10-14-27-16-18-28(19-17-27)29-20-22-30(23-21-29)33-34-24-31(25-35-33)37-32(36)15-12-11-13-26(3)5-2/h16-26H,4-15H2,1-3H3/t26-/m1/s1.
What are the key properties of [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate?
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate has a molecular weight of 500.73 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate is sourced from PubChem (CID 18647361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).