ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate

C17H20N4O4 — CID 174993351

IUPACethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Oc2ncccn2)CCC(Oc2ncccn2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-23-14(22)17(25-16-20-11-4-12-21-16)7-5-13(6-8-17)24-15-18-9-3-10-19-15/h3-4,9-13H,2,5-8H2,1H3
InChIKeyWLJNXXIWCPBMRX-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.97
Rot. Bonds6

About ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate

ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 174993351) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate
PubChem CID174993351
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Oc2ncccn2)CCC(Oc2ncccn2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-23-14(22)17(25-16-20-11-4-12-21-16)7-5-13(6-8-17)24-15-18-9-3-10-19-15/h3-4,9-13H,2,5-8H2,1H3
InChIKeyWLJNXXIWCPBMRX-UHFFFAOYSA-N
XLogP1.97
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate (CID 174993351) is ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate is CCOC(=O)C1(Oc2ncccn2)CCC(Oc2ncccn2)CC1.
What is the InChIKey of ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is WLJNXXIWCPBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-23-14(22)17(25-16-20-11-4-12-21-16)7-5-13(6-8-17)24-15-18-9-3-10-19-15/h3-4,9-13H,2,5-8H2,1H3.
What are the key properties of ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate?
ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-di(pyrimidin-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 174993351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).