[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate

C34H40N4O2 — CID 19992729

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(-c4ncc(CCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C34H40N4O2/c1-3-5-6-7-8-9-10-11-13-27-24-37-33(38-25-27)29-18-20-31(21-19-29)40-34(39)30-16-14-28(15-17-30)32-35-22-26(12-4-2)23-36-32/h14-25H,3-13H2,1-2H3
InChIKeyIRTKOHXSLBHELT-UHFFFAOYSA-N
MW536.72 g/mol
LogP8.46
Rot. Bonds15

About [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate

[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate (PubChem CID 19992729) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
PubChem CID19992729
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(-c4ncc(CCC)cn4)cc3)cc2)nc1
InChIInChI=1S/C34H40N4O2/c1-3-5-6-7-8-9-10-11-13-27-24-37-33(38-25-27)29-18-20-31(21-19-29)40-34(39)30-16-14-28(15-17-30)32-35-22-26(12-4-2)23-36-32/h14-25H,3-13H2,1-2H3
InChIKeyIRTKOHXSLBHELT-UHFFFAOYSA-N
XLogP8.46
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate (CID 19992729) is [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(-c4ncc(CCC)cn4)cc3)cc2)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate?
The InChIKey is IRTKOHXSLBHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-3-5-6-7-8-9-10-11-13-27-24-37-33(38-25-27)29-18-20-31(21-19-29)40-34(39)30-16-14-28(15-17-30)32-35-22-26(12-4-2)23-36-32/h14-25H,3-13H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate?
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate has a molecular weight of 536.72 g/mol, XLogP of 8.46, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 19992729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).