ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate

C13H18N2O3 — CID 86642054

IUPACethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C13H18N2O3/c1-2-17-12(16)10-4-6-11(7-5-10)18-13-14-8-3-9-15-13/h3,8-11H,2,4-7H2,1H3
InChIKeyIBKMIRACBWVBTN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate

ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate (PubChem CID 86642054) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
PubChem CID86642054
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C13H18N2O3/c1-2-17-12(16)10-4-6-11(7-5-10)18-13-14-8-3-9-15-13/h3,8-11H,2,4-7H2,1H3
InChIKeyIBKMIRACBWVBTN-UHFFFAOYSA-N
XLogP1.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate
CID 174993351
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-[methyl(pyridin-2-yl)amino]cyclohexane-1-carboxylate
CID 115149187
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
ethyl 4-(pyridin-4-ylamino)cyclohexane-1-carboxylate
CID 115149176
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
CID 58484998
2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetamide
CID 175996534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate (CID 86642054) is ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ncccn2)CC1.
What is the InChIKey of ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate?
The InChIKey is IBKMIRACBWVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-12(16)10-4-6-11(7-5-10)18-13-14-8-3-9-15-13/h3,8-11H,2,4-7H2,1H3.
What are the key properties of ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate?
ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 86642054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).