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

C13H10ClFN2O3 — CID 80643426

IUPAC5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C13H10ClFN2O3/c1-7(18)9-5-16-13(20)17(12(9)19)6-8-2-3-11(15)10(14)4-8/h2-5H,6H2,1H3,(H,16,20)
InChIKeyBAGXQCQFOCZHDQ-UHFFFAOYSA-N
MW296.69 g/mol
LogP1.58
Rot. Bonds3

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

5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643426) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID80643426
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C13H10ClFN2O3/c1-7(18)9-5-16-13(20)17(12(9)19)6-8-2-3-11(15)10(14)4-8/h2-5H,6H2,1H3,(H,16,20)
InChIKeyBAGXQCQFOCZHDQ-UHFFFAOYSA-N
XLogP1.58
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 80643426) is 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(Cc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BAGXQCQFOCZHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-7(18)9-5-16-13(20)17(12(9)19)6-8-2-3-11(15)10(14)4-8/h2-5H,6H2,1H3,(H,16,20).
What are the key properties of 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 296.69 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).