5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione

C13H13N3O3 — CID 80643852

IUPAC5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ncccc2C)c1=O
InChIInChI=1S/C13H13N3O3/c1-8-4-3-5-14-11(8)7-16-12(18)10(9(2)17)6-15-13(16)19/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyNKXHEXNDQWYXEU-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.49
Rot. Bonds3

About 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione

5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643852) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID80643852
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ncccc2C)c1=O
InChIInChI=1S/C13H13N3O3/c1-8-4-3-5-14-11(8)7-16-12(18)10(9(2)17)6-15-13(16)19/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyNKXHEXNDQWYXEU-UHFFFAOYSA-N
XLogP0.49
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione (CID 80643852) is 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(Cc2ncccc2C)c1=O.
What is the InChIKey of 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NKXHEXNDQWYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-4-3-5-14-11(8)7-16-12(18)10(9(2)17)6-15-13(16)19/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 259.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).