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

C14H12ClFN2O3 — CID 102846431

IUPAC5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2cccc(Cl)c2F)c(=O)n(C)c1=O
InChIInChI=1S/C14H12ClFN2O3/c1-8(19)10-7-18(14(21)17(2)13(10)20)6-9-4-3-5-11(15)12(9)16/h3-5,7H,6H2,1-2H3
InChIKeyWZOKMQXMROJSNC-UHFFFAOYSA-N
MW310.71 g/mol
LogP1.59
Rot. Bonds3

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

5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (PubChem CID 102846431) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
PubChem CID102846431
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
SMILESCC(=O)c1cn(Cc2cccc(Cl)c2F)c(=O)n(C)c1=O
InChIInChI=1S/C14H12ClFN2O3/c1-8(19)10-7-18(14(21)17(2)13(10)20)6-9-4-3-5-11(15)12(9)16/h3-5,7H,6H2,1-2H3
InChIKeyWZOKMQXMROJSNC-UHFFFAOYSA-N
XLogP1.59
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione (CID 102846431) is 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is CC(=O)c1cn(Cc2cccc(Cl)c2F)c(=O)n(C)c1=O.
What is the InChIKey of 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is WZOKMQXMROJSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8(19)10-7-18(14(21)17(2)13(10)20)6-9-4-3-5-11(15)12(9)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione?
5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 310.71 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102846431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).