5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione

C14H15ClN2O2S — CID 143373773

IUPAC5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione
SMILESCCN1C(=O)C(Cc2ccc(Cl)cc2)C(=O)N=C1SC
InChIInChI=1S/C14H15ClN2O2S/c1-3-17-13(19)11(12(18)16-14(17)20-2)8-9-4-6-10(15)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyUVHNIVKGGJMWCM-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.61
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione

5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione (PubChem CID 143373773) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione
PubChem CID143373773
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione
SMILESCCN1C(=O)C(Cc2ccc(Cl)cc2)C(=O)N=C1SC
InChIInChI=1S/C14H15ClN2O2S/c1-3-17-13(19)11(12(18)16-14(17)20-2)8-9-4-6-10(15)7-5-9/h4-7,11H,3,8H2,1-2H3
InChIKeyUVHNIVKGGJMWCM-UHFFFAOYSA-N
XLogP2.61
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-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 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione (CID 143373773) is 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione is CCN1C(=O)C(Cc2ccc(Cl)cc2)C(=O)N=C1SC.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione?
The InChIKey is UVHNIVKGGJMWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-17-13(19)11(12(18)16-14(17)20-2)8-9-4-6-10(15)7-5-9/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione?
5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione has a molecular weight of 310.81 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-1-ethyl-2-methylsulfanylpyrimidine-4,6-dione is sourced from PubChem (CID 143373773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).