(2-octylpyrimidin-5-yl) cyclohexanecarboxylate

C19H30N2O2 — CID 129014493

IUPAC(2-octylpyrimidin-5-yl) cyclohexanecarboxylate
SMILESCCCCCCCCc1ncc(OC(=O)C2CCCCC2)cn1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-13-18-20-14-17(15-21-18)23-19(22)16-11-8-7-9-12-16/h14-16H,2-13H2,1H3
InChIKeyPVRPUCYVKAWXFO-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.87
Rot. Bonds9

About (2-octylpyrimidin-5-yl) cyclohexanecarboxylate

(2-octylpyrimidin-5-yl) cyclohexanecarboxylate (PubChem CID 129014493) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2-octylpyrimidin-5-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2-octylpyrimidin-5-yl) cyclohexanecarboxylate
PubChem CID129014493
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2-octylpyrimidin-5-yl) cyclohexanecarboxylate
SMILESCCCCCCCCc1ncc(OC(=O)C2CCCCC2)cn1
InChIInChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-13-18-20-14-17(15-21-18)23-19(22)16-11-8-7-9-12-16/h14-16H,2-13H2,1H3
InChIKeyPVRPUCYVKAWXFO-UHFFFAOYSA-N
XLogP4.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-octylpyrimidin-5-yl) cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-heptyl-3-pyridinyl) 4-ethylcyclohexane-1-carboxylate
CID 174275839
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
CID 23271959
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
CID 159386596
CID 159386596
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
nonyl cyclopentanecarboxylate
CID 575427
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
CID 121385878

Frequently Asked Questions

What is the IUPAC name of (2-octylpyrimidin-5-yl) cyclohexanecarboxylate?
The IUPAC name of (2-octylpyrimidin-5-yl) cyclohexanecarboxylate (CID 129014493) is (2-octylpyrimidin-5-yl) cyclohexanecarboxylate.
What is the SMILES notation for (2-octylpyrimidin-5-yl) cyclohexanecarboxylate?
The canonical SMILES for (2-octylpyrimidin-5-yl) cyclohexanecarboxylate is CCCCCCCCc1ncc(OC(=O)C2CCCCC2)cn1.
What is the InChIKey of (2-octylpyrimidin-5-yl) cyclohexanecarboxylate?
The InChIKey is PVRPUCYVKAWXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-2-3-4-5-6-10-13-18-20-14-17(15-21-18)23-19(22)16-11-8-7-9-12-16/h14-16H,2-13H2,1H3.
What are the key properties of (2-octylpyrimidin-5-yl) cyclohexanecarboxylate?
(2-octylpyrimidin-5-yl) cyclohexanecarboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylpyrimidin-5-yl) cyclohexanecarboxylate is sourced from PubChem (CID 129014493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).