ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate

C14H18FN3O4 — CID 90634183

IUPACethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H18FN3O4/c1-2-21-13(20)12(19)18-10-3-5-11(6-4-10)22-14-16-7-9(15)8-17-14/h7-8,10-11H,2-6H2,1H3,(H,18,19)
InChIKeyOJQZHCPIOIFJQK-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.99
Rot. Bonds4

About ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate

ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate (PubChem CID 90634183) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate
PubChem CID90634183
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H18FN3O4/c1-2-21-13(20)12(19)18-10-3-5-11(6-4-10)22-14-16-7-9(15)8-17-14/h7-8,10-11H,2-6H2,1H3,(H,18,19)
InChIKeyOJQZHCPIOIFJQK-UHFFFAOYSA-N
XLogP0.99
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
CID 91626367
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-propan-2-ylurea
CID 90634473
4-chloro-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]butanamide
CID 90634187
4-butoxy-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]benzamide
CID 90634200
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-2-pyrrol-1-ylacetamide
CID 91626407
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]propanamide
CID 91626361
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]morpholine-4-carboxamide
CID 91626436
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-phenylpropanamide
CID 91626381
2-ethoxy-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]naphthalene-1-carboxamide
CID 90634235
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]pyridine-2-carboxamide
CID 91626394
N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-1-methyltriazole-4-carboxamide
CID 90634332
2-(2-fluorophenoxy)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]acetamide
CID 90634253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate (CID 90634183) is ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NC1CCC(Oc2ncc(F)cn2)CC1.
What is the InChIKey of ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate?
The InChIKey is OJQZHCPIOIFJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-2-21-13(20)12(19)18-10-3-5-11(6-4-10)22-14-16-7-9(15)8-17-14/h7-8,10-11H,2-6H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate?
ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate has a molecular weight of 311.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]amino]-2-oxoacetate is sourced from PubChem (CID 90634183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).