3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide

C14H13N3O2 — CID 110460628

IUPAC3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
SMILESCC(=O)CC(=O)Nc1cccc(-c2cncnc2)c1
InChIInChI=1S/C14H13N3O2/c1-10(18)5-14(19)17-13-4-2-3-11(6-13)12-7-15-9-16-8-12/h2-4,6-9H,5H2,1H3,(H,17,19)
InChIKeyKTQLZYOALLLSBT-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.06
Rot. Bonds4

About 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide

3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide (PubChem CID 110460628) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
PubChem CID110460628
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
SMILESCC(=O)CC(=O)Nc1cccc(-c2cncnc2)c1
InChIInChI=1S/C14H13N3O2/c1-10(18)5-14(19)17-13-4-2-3-11(6-13)12-7-15-9-16-8-12/h2-4,6-9H,5H2,1H3,(H,17,19)
InChIKeyKTQLZYOALLLSBT-UHFFFAOYSA-N
XLogP2.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.06
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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Related Compounds

N-[3-(1-methylpyrazol-4-yl)phenyl]-3-oxobutanamide
CID 110477397
1-amino-3-(3-pyrimidin-5-ylphenyl)urea
CID 142783216
N-(3-nitrosophenyl)-3-oxobutanamide
CID 163535086
2-methyl-N-(3-pyrimidin-5-ylphenyl)-1H-imidazole-5-carboxamide
CID 110467649
1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
CID 110461980
3-oxo-N-phenylbutanamide
CID 161275903
N-(3-pyridin-3-ylphenyl)-4-pyrimidin-5-ylbenzamide
CID 25058459
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide
CID 156839359
[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite
CID 57119666
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide?
The IUPAC name of 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide (CID 110460628) is 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide.
What is the SMILES notation for 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide?
The canonical SMILES for 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide is CC(=O)CC(=O)Nc1cccc(-c2cncnc2)c1.
What is the InChIKey of 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide?
The InChIKey is KTQLZYOALLLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10(18)5-14(19)17-13-4-2-3-11(6-13)12-7-15-9-16-8-12/h2-4,6-9H,5H2,1H3,(H,17,19).
What are the key properties of 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide?
3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide has a molecular weight of 255.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide is sourced from PubChem (CID 110460628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).