[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate

C22H30N2O3 — CID 19891581

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate
SMILESCCCCCCCc1cnc(-c2ccc(OOC(=O)CCCC)cc2)nc1
InChIInChI=1S/C22H30N2O3/c1-3-5-7-8-9-10-18-16-23-22(24-17-18)19-12-14-20(15-13-19)26-27-21(25)11-6-4-2/h12-17H,3-11H2,1-2H3
InChIKeyURKBTEIZEQWBBT-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.68
Rot. Bonds12

About [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate

[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate (PubChem CID 19891581) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate
PubChem CID19891581
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate
SMILESCCCCCCCc1cnc(-c2ccc(OOC(=O)CCCC)cc2)nc1
InChIInChI=1S/C22H30N2O3/c1-3-5-7-8-9-10-18-16-23-22(24-17-18)19-12-14-20(15-13-19)26-27-21(25)11-6-4-2/h12-17H,3-11H2,1-2H3
InChIKeyURKBTEIZEQWBBT-UHFFFAOYSA-N
XLogP5.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
[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
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
[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
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate (CID 19891581) is [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate is CCCCCCCc1cnc(-c2ccc(OOC(=O)CCCC)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate?
The InChIKey is URKBTEIZEQWBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-5-7-8-9-10-18-16-23-22(24-17-18)19-12-14-20(15-13-19)26-27-21(25)11-6-4-2/h12-17H,3-11H2,1-2H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate has a molecular weight of 370.49 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] pentaneperoxoate is sourced from PubChem (CID 19891581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).