[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate

C32H50N2O2 — CID 23055873

IUPAC[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(OC(=O)CCCCCCCCC)cn2)cc1
InChIInChI=1S/C32H50N2O2/c1-3-5-7-9-11-12-13-15-16-18-20-28-22-24-29(25-23-28)32-33-26-30(27-34-32)36-31(35)21-19-17-14-10-8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyHNSWGWUMXXPZKW-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.65
Rot. Bonds21

About [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate

[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate (PubChem CID 23055873) has the molecular formula C32H50N2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate.

Molecular Properties

Compound Name[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
PubChem CID23055873
Molecular FormulaC32H50N2O2
Molecular Weight494.76 g/mol
Exact Mass494.39
IUPAC Name[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(OC(=O)CCCCCCCCC)cn2)cc1
InChIInChI=1S/C32H50N2O2/c1-3-5-7-9-11-12-13-15-16-18-20-28-22-24-29(25-23-28)32-33-26-30(27-34-32)36-31(35)21-19-17-14-10-8-6-4-2/h22-27H,3-21H2,1-2H3
InChIKeyHNSWGWUMXXPZKW-UHFFFAOYSA-N
XLogP9.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.65
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

[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[2-[4-(4-pentylphenyl)phenyl]pyrimidin-5-yl] 7-cyclopentylheptanoate
CID 19083468
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidin-5-yl] octanoate
CID 139627052
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate?
The IUPAC name of [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate (CID 23055873) is [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate.
What is the SMILES notation for [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate?
The canonical SMILES for [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate is CCCCCCCCCCCCc1ccc(-c2ncc(OC(=O)CCCCCCCCC)cn2)cc1.
What is the InChIKey of [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate?
The InChIKey is HNSWGWUMXXPZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-3-5-7-9-11-12-13-15-16-18-20-28-22-24-29(25-23-28)32-33-26-30(27-34-32)36-31(35)21-19-17-14-10-8-6-4-2/h22-27H,3-21H2,1-2H3.
What are the key properties of [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate?
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate has a molecular weight of 494.76 g/mol, XLogP of 9.65, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate is sourced from PubChem (CID 23055873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).