3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione

C16H12ClF5N2O3 — CID 19009608

IUPAC3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione
SMILESCCC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H12ClF5N2O3/c1-3-11(25)9-6-8(4-5-10(9)17)24-13(26)7-12(23(2)14(24)27)15(18,19)16(20,21)22/h4-7H,3H2,1-2H3
InChIKeyXRYRETAKFZGTNR-UHFFFAOYSA-N
MW410.73 g/mol
LogP3.44
Rot. Bonds4

About 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione

3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione (PubChem CID 19009608) has the molecular formula C16H12ClF5N2O3 and a molecular weight of 410.73 g/mol. Its IUPAC name is 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione
PubChem CID19009608
Molecular FormulaC16H12ClF5N2O3
Molecular Weight410.73 g/mol
Exact Mass410.05
IUPAC Name3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione
SMILESCCC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H12ClF5N2O3/c1-3-11(25)9-6-8(4-5-10(9)17)24-13(26)7-12(23(2)14(24)27)15(18,19)16(20,21)22/h4-7H,3H2,1-2H3
InChIKeyXRYRETAKFZGTNR-UHFFFAOYSA-N
XLogP3.44
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione (CID 19009608) is 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione is CCC(=O)c1cc(-n2c(=O)cc(C(F)(F)C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione?
The InChIKey is XRYRETAKFZGTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF5N2O3/c1-3-11(25)9-6-8(4-5-10(9)17)24-13(26)7-12(23(2)14(24)27)15(18,19)16(20,21)22/h4-7H,3H2,1-2H3.
What are the key properties of 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione?
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione has a molecular weight of 410.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19009608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).