N-(4-methylpyrimidin-2-yl)-3-oxobutanamide

C9H11N3O2 — CID 573260

IUPACN-(4-methylpyrimidin-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nccc(C)n1
InChIInChI=1S/C9H11N3O2/c1-6-3-4-10-9(11-6)12-8(14)5-7(2)13/h3-4H,5H2,1-2H3,(H,10,11,12,14)
InChIKeyZRPIIQFTZUBLHR-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.70
Rot. Bonds3

About N-(4-methylpyrimidin-2-yl)-3-oxobutanamide

N-(4-methylpyrimidin-2-yl)-3-oxobutanamide (PubChem CID 573260) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-3-oxobutanamide
PubChem CID573260
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC NameN-(4-methylpyrimidin-2-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1nccc(C)n1
InChIInChI=1S/C9H11N3O2/c1-6-3-4-10-9(11-6)12-8(14)5-7(2)13/h3-4H,5H2,1-2H3,(H,10,11,12,14)
InChIKeyZRPIIQFTZUBLHR-UHFFFAOYSA-N
XLogP0.70
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-3-oxobutanamide?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-3-oxobutanamide (CID 573260) is N-(4-methylpyrimidin-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1nccc(C)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-3-oxobutanamide?
The InChIKey is ZRPIIQFTZUBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-6-3-4-10-9(11-6)12-8(14)5-7(2)13/h3-4H,5H2,1-2H3,(H,10,11,12,14).
What are the key properties of N-(4-methylpyrimidin-2-yl)-3-oxobutanamide?
N-(4-methylpyrimidin-2-yl)-3-oxobutanamide has a molecular weight of 193.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-3-oxobutanamide is sourced from PubChem (CID 573260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).