[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate

C28H42N2O3 — CID 19807814

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCOCCCCC)cc2)nc1
InChIInChI=1S/C28H42N2O3/c1-3-5-7-8-9-10-11-12-14-24-22-29-28(30-23-24)25-15-17-26(18-16-25)33-27(31)19-21-32-20-13-6-4-2/h15-18,22-23H,3-14,19-21H2,1-2H3
InChIKeyJKCUSGJGOQVZDS-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.33
Rot. Bonds18

About [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate

[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate (PubChem CID 19807814) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
PubChem CID19807814
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCOCCCCC)cc2)nc1
InChIInChI=1S/C28H42N2O3/c1-3-5-7-8-9-10-11-12-14-24-22-29-28(30-23-24)25-15-17-26(18-16-25)33-27(31)19-21-32-20-13-6-4-2/h15-18,22-23H,3-14,19-21H2,1-2H3
InChIKeyJKCUSGJGOQVZDS-UHFFFAOYSA-N
XLogP7.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate (CID 19807814) is [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)CCOCCCCC)cc2)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate?
The InChIKey is JKCUSGJGOQVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-5-7-8-9-10-11-12-14-24-22-29-28(30-23-24)25-15-17-26(18-16-25)33-27(31)19-21-32-20-13-6-4-2/h15-18,22-23H,3-14,19-21H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate?
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate has a molecular weight of 454.66 g/mol, XLogP of 7.33, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate is sourced from PubChem (CID 19807814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).