N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide

C10H11FN4O3 — CID 55027845

IUPACN-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN4O3/c1-14(4-2-3-12)8(16)6-15-5-7(11)9(17)13-10(15)18/h5H,2,4,6H2,1H3,(H,13,17,18)
InChIKeyHAWDVILLXDIJSQ-UHFFFAOYSA-N
MW254.22 g/mol
LogP-0.95
Rot. Bonds4

About N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide

N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide (PubChem CID 55027845) has the molecular formula C10H11FN4O3 and a molecular weight of 254.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
PubChem CID55027845
Molecular FormulaC10H11FN4O3
Molecular Weight254.22 g/mol
Exact Mass254.08
IUPAC NameN-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H11FN4O3/c1-14(4-2-3-12)8(16)6-15-5-7(11)9(17)13-10(15)18/h5H,2,4,6H2,1H3,(H,13,17,18)
InChIKeyHAWDVILLXDIJSQ-UHFFFAOYSA-N
XLogP-0.95
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide (CID 55027845) is N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide is CN(CCC#N)C(=O)Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
The InChIKey is HAWDVILLXDIJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O3/c1-14(4-2-3-12)8(16)6-15-5-7(11)9(17)13-10(15)18/h5H,2,4,6H2,1H3,(H,13,17,18).
What are the key properties of N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide has a molecular weight of 254.22 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-N-methylacetamide is sourced from PubChem (CID 55027845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).