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

C13H11ClN2O3 — CID 80643210

IUPAC5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-8(17)11-6-15-13(19)16(12(11)18)7-9-3-2-4-10(14)5-9/h2-6H,7H2,1H3,(H,15,19)
InChIKeyNCHXTXHXAFOYID-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.44
Rot. Bonds3

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

5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643210) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID80643210
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-8(17)11-6-15-13(19)16(12(11)18)7-9-3-2-4-10(14)5-9/h2-6H,7H2,1H3,(H,15,19)
InChIKeyNCHXTXHXAFOYID-UHFFFAOYSA-N
XLogP1.44
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
CID 80643620
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
5-acetyl-3-[2-(3-methoxyphenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 107851475
5-acetyl-3-[(5-bromothiophen-2-yl)methyl]-1H-pyrimidine-2,4-dione
CID 80643216
5-acetyl-3-[(3-methyl-2-pyridinyl)methyl]-1H-pyrimidine-2,4-dione
CID 80643852
5-acetyl-3-(2,3-dimethylbutyl)-1H-pyrimidine-2,4-dione
CID 80643856
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
N-(4-acetylphenyl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599073
2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)-N-methylacetamide
CID 80643694
N-(4-acetamidophenyl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599167
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
N-[2-(5-acetyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]methanesulfonamide
CID 80643768

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 80643210) is 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NCHXTXHXAFOYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-8(17)11-6-15-13(19)16(12(11)18)7-9-3-2-4-10(14)5-9/h2-6H,7H2,1H3,(H,15,19).
What are the key properties of 5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 278.70 g/mol, XLogP of 1.44, 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-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).