ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate

C13H13FN4O3 — CID 58166503

IUPACethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate
SMILESCCOC(=O)Nc1nc(=O)n(Cc2cccnc2)cc1F
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)17-11-10(14)8-18(12(19)16-11)7-9-4-3-5-15-6-9/h3-6,8H,2,7H2,1H3,(H,16,17,19,20)
InChIKeyGKNNIAAVARJZKF-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.39
Rot. Bonds4

About ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate

ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate (PubChem CID 58166503) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate
PubChem CID58166503
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Nameethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate
SMILESCCOC(=O)Nc1nc(=O)n(Cc2cccnc2)cc1F
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)17-11-10(14)8-18(12(19)16-11)7-9-4-3-5-15-6-9/h3-6,8H,2,7H2,1H3,(H,16,17,19,20)
InChIKeyGKNNIAAVARJZKF-UHFFFAOYSA-N
XLogP1.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate (CID 58166503) is ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate is CCOC(=O)Nc1nc(=O)n(Cc2cccnc2)cc1F.
What is the InChIKey of ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate?
The InChIKey is GKNNIAAVARJZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-21-13(20)17-11-10(14)8-18(12(19)16-11)7-9-4-3-5-15-6-9/h3-6,8H,2,7H2,1H3,(H,16,17,19,20).
What are the key properties of ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate?
ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate has a molecular weight of 292.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-fluoro-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 58166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).