[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate

C23H32N2O2 — CID 19843787

IUPAC[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
SMILESCCCCCCCCc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1
InChIInChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-11-19-12-14-20(15-13-19)22-24-16-21(17-25-22)27-23(26)18(3)5-2/h12-18H,4-11H2,1-3H3
InChIKeyNBJKOQJLEVCJNL-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.00
Rot. Bonds11

About [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate

[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate (PubChem CID 19843787) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
PubChem CID19843787
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
SMILESCCCCCCCCc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1
InChIInChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-11-19-12-14-20(15-13-19)22-24-16-21(17-25-22)27-23(26)18(3)5-2/h12-18H,4-11H2,1-3H3
InChIKeyNBJKOQJLEVCJNL-UHFFFAOYSA-N
XLogP6.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.00
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-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[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
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082

Frequently Asked Questions

What is the IUPAC name of [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The IUPAC name of [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate (CID 19843787) is [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate.
What is the SMILES notation for [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The canonical SMILES for [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate is CCCCCCCCc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1.
What is the InChIKey of [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The InChIKey is NBJKOQJLEVCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-11-19-12-14-20(15-13-19)22-24-16-21(17-25-22)27-23(26)18(3)5-2/h12-18H,4-11H2,1-3H3.
What are the key properties of [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate?
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate has a molecular weight of 368.52 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate is sourced from PubChem (CID 19843787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).