[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate

C28H42N2O2 — CID 23055799

IUPAC[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-9-10-11-12-13-15-17-27(31)32-26-22-29-28(30-23-26)25-20-18-24(19-21-25)16-14-8-6-4-2/h18-23H,3-17H2,1-2H3
InChIKeyKKMNZNUYXALJOW-UHFFFAOYSA-N
MW438.66 g/mol
LogP8.09
Rot. Bonds17

About [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate

[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate (PubChem CID 23055799) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate.

Molecular Properties

Compound Name[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
PubChem CID23055799
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCC)cc2)nc1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-9-10-11-12-13-15-17-27(31)32-26-22-29-28(30-23-26)25-20-18-24(19-21-25)16-14-8-6-4-2/h18-23H,3-17H2,1-2H3
InChIKeyKKMNZNUYXALJOW-UHFFFAOYSA-N
XLogP8.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 58.09
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-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[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-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[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-hexylphenyl)pyrimidin-5-yl] dodecanoate?
The IUPAC name of [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate (CID 23055799) is [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate.
What is the SMILES notation for [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate?
The canonical SMILES for [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCC)cc2)nc1.
What is the InChIKey of [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate?
The InChIKey is KKMNZNUYXALJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-3-5-7-9-10-11-12-13-15-17-27(31)32-26-22-29-28(30-23-26)25-20-18-24(19-21-25)16-14-8-6-4-2/h18-23H,3-17H2,1-2H3.
What are the key properties of [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate?
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate has a molecular weight of 438.66 g/mol, XLogP of 8.09, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate is sourced from PubChem (CID 23055799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).