(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate

C25H31N3O2 — CID 18646633

IUPAC(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)CC3)cc2)nc1
InChIInChI=1S/C25H31N3O2/c1-2-3-4-5-6-7-20-17-27-24(28-18-20)21-10-12-22(13-11-21)25(29)30-23-14-8-19(16-26)9-15-23/h10-13,17-19,23H,2-9,14-15H2,1H3
InChIKeyCEKSCLMMHCFFOZ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.90
Rot. Bonds9

About (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate

(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 18646633) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID18646633
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)CC3)cc2)nc1
InChIInChI=1S/C25H31N3O2/c1-2-3-4-5-6-7-20-17-27-24(28-18-20)21-10-12-22(13-11-21)25(29)30-23-14-8-19(16-26)9-15-23/h10-13,17-19,23H,2-9,14-15H2,1H3
InChIKeyCEKSCLMMHCFFOZ-UHFFFAOYSA-N
XLogP5.90
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410

Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate (CID 18646633) is (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(C#N)CC3)cc2)nc1.
What is the InChIKey of (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is CEKSCLMMHCFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-3-4-5-6-7-20-17-27-24(28-18-20)21-10-12-22(13-11-21)25(29)30-23-14-8-19(16-26)9-15-23/h10-13,17-19,23H,2-9,14-15H2,1H3.
What are the key properties of (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate?
(4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 405.54 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 18646633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).