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

C9H9BrN4O2 — CID 66308342

IUPAC2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCc1ncn(CC(=O)NCC#N)c(=O)c1Br
InChIInChI=1S/C9H9BrN4O2/c1-6-8(10)9(16)14(5-13-6)4-7(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15)
InChIKeyUCFFNYVSDGDAPO-UHFFFAOYSA-N
MW285.10 g/mol
LogP-0.05
Rot. Bonds3

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

2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (PubChem CID 66308342) has the molecular formula C9H9BrN4O2 and a molecular weight of 285.10 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
PubChem CID66308342
Molecular FormulaC9H9BrN4O2
Molecular Weight285.10 g/mol
Exact Mass283.99
IUPAC Name2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide
SMILESCc1ncn(CC(=O)NCC#N)c(=O)c1Br
InChIInChI=1S/C9H9BrN4O2/c1-6-8(10)9(16)14(5-13-6)4-7(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15)
InChIKeyUCFFNYVSDGDAPO-UHFFFAOYSA-N
XLogP-0.05
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide (CID 66308342) is 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide is Cc1ncn(CC(=O)NCC#N)c(=O)c1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
The InChIKey is UCFFNYVSDGDAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2/c1-6-8(10)9(16)14(5-13-6)4-7(15)12-3-2-11/h5H,3-4H2,1H3,(H,12,15).
What are the key properties of 2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide?
2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-(cyanomethyl)acetamide has a molecular weight of 285.10 g/mol, XLogP of -0.05, 3 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-(cyanomethyl)acetamide is sourced from PubChem (CID 66308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).