N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide

C9H10N4O3 — CID 63810281

IUPACN-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCn1ccc(=O)n(CC(=O)NCC#N)c1=O
InChIInChI=1S/C9H10N4O3/c1-12-5-2-8(15)13(9(12)16)6-7(14)11-4-3-10/h2,5H,4,6H2,1H3,(H,11,14)
InChIKeyFBWANISFDRUQFJ-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.81
Rot. Bonds3

About N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide

N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide (PubChem CID 63810281) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide
PubChem CID63810281
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC NameN-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCn1ccc(=O)n(CC(=O)NCC#N)c1=O
InChIInChI=1S/C9H10N4O3/c1-12-5-2-8(15)13(9(12)16)6-7(14)11-4-3-10/h2,5H,4,6H2,1H3,(H,11,14)
InChIKeyFBWANISFDRUQFJ-UHFFFAOYSA-N
XLogP-1.81
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide (CID 63810281) is N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide is Cn1ccc(=O)n(CC(=O)NCC#N)c1=O.
What is the InChIKey of N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide?
The InChIKey is FBWANISFDRUQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-12-5-2-8(15)13(9(12)16)6-7(14)11-4-3-10/h2,5H,4,6H2,1H3,(H,11,14).
What are the key properties of N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide?
N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide has a molecular weight of 222.20 g/mol, XLogP of -1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-methyl-2,6-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 63810281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).