ethyl 2-cyclohexylpyrimidine-4-carboxylate

C13H18N2O2 — CID 158917042

IUPACethyl 2-cyclohexylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C2CCCCC2)n1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9-14-12(15-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3
InChIKeyJHIWMZLYOWJYNZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.70
Rot. Bonds3

About ethyl 2-cyclohexylpyrimidine-4-carboxylate

ethyl 2-cyclohexylpyrimidine-4-carboxylate (PubChem CID 158917042) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 2-cyclohexylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexylpyrimidine-4-carboxylate
PubChem CID158917042
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 2-cyclohexylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C2CCCCC2)n1
InChIInChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9-14-12(15-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3
InChIKeyJHIWMZLYOWJYNZ-UHFFFAOYSA-N
XLogP2.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-cyclohexylpyrimidine-4-carboxylate (CID 158917042) is ethyl 2-cyclohexylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-cyclohexylpyrimidine-4-carboxylate is CCOC(=O)c1ccnc(C2CCCCC2)n1.
What is the InChIKey of ethyl 2-cyclohexylpyrimidine-4-carboxylate?
The InChIKey is JHIWMZLYOWJYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-13(16)11-8-9-14-12(15-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 2-cyclohexylpyrimidine-4-carboxylate?
ethyl 2-cyclohexylpyrimidine-4-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexylpyrimidine-4-carboxylate is sourced from PubChem (CID 158917042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).