2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide

C10H11BrN4O2 — CID 66309197

IUPAC2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide
SMILESCc1ncn(CC(=O)NCCC#N)c(=O)c1Br
InChIInChI=1S/C10H11BrN4O2/c1-7-9(11)10(17)15(6-14-7)5-8(16)13-4-2-3-12/h6H,2,4-5H2,1H3,(H,13,16)
InChIKeyOKUPMJUKUKJXLQ-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.34
Rot. Bonds4

About 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide

2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide (PubChem CID 66309197) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide
PubChem CID66309197
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Name2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide
SMILESCc1ncn(CC(=O)NCCC#N)c(=O)c1Br
InChIInChI=1S/C10H11BrN4O2/c1-7-9(11)10(17)15(6-14-7)5-8(16)13-4-2-3-12/h6H,2,4-5H2,1H3,(H,13,16)
InChIKeyOKUPMJUKUKJXLQ-UHFFFAOYSA-N
XLogP0.34
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide (CID 66309197) is 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide is Cc1ncn(CC(=O)NCCC#N)c(=O)c1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide?
The InChIKey is OKUPMJUKUKJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2/c1-7-9(11)10(17)15(6-14-7)5-8(16)13-4-2-3-12/h6H,2,4-5H2,1H3,(H,13,16).
What are the key properties of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide?
2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide has a molecular weight of 299.13 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 66309197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).