N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide

C9H10N4O2 — CID 135056870

IUPACN-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ccn(CCC#N)c(=O)n1
InChIInChI=1S/C9H10N4O2/c1-7(14)11-8-3-6-13(5-2-4-10)9(15)12-8/h3,6H,2,5H2,1H3,(H,11,12,14,15)
InChIKeyGKCMHJQKYMVAKN-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.12
Rot. Bonds3

About N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide

N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide (PubChem CID 135056870) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide
PubChem CID135056870
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC NameN-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ccn(CCC#N)c(=O)n1
InChIInChI=1S/C9H10N4O2/c1-7(14)11-8-3-6-13(5-2-4-10)9(15)12-8/h3,6H,2,5H2,1H3,(H,11,12,14,15)
InChIKeyGKCMHJQKYMVAKN-UHFFFAOYSA-N
XLogP0.12
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide?
The IUPAC name of N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide (CID 135056870) is N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide?
The canonical SMILES for N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide is CC(=O)Nc1ccn(CCC#N)c(=O)n1.
What is the InChIKey of N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide?
The InChIKey is GKCMHJQKYMVAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-7(14)11-8-3-6-13(5-2-4-10)9(15)12-8/h3,6H,2,5H2,1H3,(H,11,12,14,15).
What are the key properties of N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide?
N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide has a molecular weight of 206.20 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyanoethyl)-2-oxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 135056870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).