ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate

C14H13FN4O2 — CID 142164819

IUPACethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc#cc(-c2ccc(F)cn2)n1
InChIInChI=1S/C14H13FN4O2/c1-3-21-13(20)9-19(2)14-16-7-6-12(18-14)11-5-4-10(15)8-17-11/h4-5,8H,3,9H2,1-2H3
InChIKeyLLCWTYIGIFPIAW-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate

ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate (PubChem CID 142164819) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate
PubChem CID142164819
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Nameethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc#cc(-c2ccc(F)cn2)n1
InChIInChI=1S/C14H13FN4O2/c1-3-21-13(20)9-19(2)14-16-7-6-12(18-14)11-5-4-10(15)8-17-11/h4-5,8H,3,9H2,1-2H3
InChIKeyLLCWTYIGIFPIAW-UHFFFAOYSA-N
XLogP1.28
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate (CID 142164819) is ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate is CCOC(=O)CN(C)c1nc#cc(-c2ccc(F)cn2)n1.
What is the InChIKey of ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate?
The InChIKey is LLCWTYIGIFPIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-3-21-13(20)9-19(2)14-16-7-6-12(18-14)11-5-4-10(15)8-17-11/h4-5,8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate?
ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate has a molecular weight of 288.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(5-fluoro-2-pyridinyl)-5,6-didehydropyrimidin-2-yl]-methylamino]acetate is sourced from PubChem (CID 142164819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).