ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate

C14H18ClFN2O3 — CID 167388788

IUPACethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(Oc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H18ClFN2O3/c1-2-20-12(19)7-9-3-5-10(6-4-9)21-13-11(16)8-17-14(15)18-13/h8-10H,2-7H2,1H3
InChIKeyPQLYQRNRYQQGQR-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate

ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate (PubChem CID 167388788) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
PubChem CID167388788
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Nameethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(Oc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C14H18ClFN2O3/c1-2-20-12(19)7-9-3-5-10(6-4-9)21-13-11(16)8-17-14(15)18-13/h8-10H,2-7H2,1H3
InChIKeyPQLYQRNRYQQGQR-UHFFFAOYSA-N
XLogP3.16
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate (CID 167388788) is ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate is CCOC(=O)CC1CCC(Oc2nc(Cl)ncc2F)CC1.
What is the InChIKey of ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate?
The InChIKey is PQLYQRNRYQQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-2-20-12(19)7-9-3-5-10(6-4-9)21-13-11(16)8-17-14(15)18-13/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate?
ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate has a molecular weight of 316.76 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate is sourced from PubChem (CID 167388788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).