[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate

C34H54N2O2 — CID 23055815

IUPAC[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C34H54N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-33(37)38-32-28-35-34(36-29-32)31-26-24-30(25-27-31)22-20-18-16-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyFVWLEWVLQZXCPY-UHFFFAOYSA-N
MW522.82 g/mol
LogP10.43
Rot. Bonds23

About [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate

[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate (PubChem CID 23055815) has the molecular formula C34H54N2O2 and a molecular weight of 522.82 g/mol. Its IUPAC name is [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate.

Molecular Properties

Compound Name[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
PubChem CID23055815
Molecular FormulaC34H54N2O2
Molecular Weight522.82 g/mol
Exact Mass522.42
IUPAC Name[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCCCCCCC)cc2)nc1
InChIInChI=1S/C34H54N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-33(37)38-32-28-35-34(36-29-32)31-26-24-30(25-27-31)22-20-18-16-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyFVWLEWVLQZXCPY-UHFFFAOYSA-N
XLogP10.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate 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

[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[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-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-undecylphenyl)pyrimidin-5-yl] tridecanoate?
The IUPAC name of [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate (CID 23055815) is [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate.
What is the SMILES notation for [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate?
The canonical SMILES for [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate is CCCCCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCCCCCCCC)cc2)nc1.
What is the InChIKey of [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate?
The InChIKey is FVWLEWVLQZXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-33(37)38-32-28-35-34(36-29-32)31-26-24-30(25-27-31)22-20-18-16-14-12-10-8-6-4-2/h24-29H,3-23H2,1-2H3.
What are the key properties of [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate?
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate has a molecular weight of 522.82 g/mol, XLogP of 10.43, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate is sourced from PubChem (CID 23055815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).