ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate

C14H21N3O2 — CID 67701570

IUPACethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate
SMILESCCOC(=O)CC1(Nc2ncccn2)CCCCC1
InChIInChI=1S/C14H21N3O2/c1-2-19-12(18)11-14(7-4-3-5-8-14)17-13-15-9-6-10-16-13/h6,9-10H,2-5,7-8,11H2,1H3,(H,15,16,17)
InChIKeyBXEWFJXRJHHJRP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.54
Rot. Bonds5

About ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate

ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate (PubChem CID 67701570) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate
PubChem CID67701570
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate
SMILESCCOC(=O)CC1(Nc2ncccn2)CCCCC1
InChIInChI=1S/C14H21N3O2/c1-2-19-12(18)11-14(7-4-3-5-8-14)17-13-15-9-6-10-16-13/h6,9-10H,2-5,7-8,11H2,1H3,(H,15,16,17)
InChIKeyBXEWFJXRJHHJRP-UHFFFAOYSA-N
XLogP2.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate (CID 67701570) is ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate is CCOC(=O)CC1(Nc2ncccn2)CCCCC1.
What is the InChIKey of ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate?
The InChIKey is BXEWFJXRJHHJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-12(18)11-14(7-4-3-5-8-14)17-13-15-9-6-10-16-13/h6,9-10H,2-5,7-8,11H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate?
ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate has a molecular weight of 263.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetate is sourced from PubChem (CID 67701570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).