2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H19FN2O3S — CID 3287453

IUPAC2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F
InChIInChI=1S/C16H19FN2O3S/c1-10-13(15(20)22-8-9-23-3)14(18-16(21)19(10)2)11-6-4-5-7-12(11)17/h4-7,14H,8-9H2,1-3H3,(H,18,21)
InChIKeyLWDBALOWAUCXIG-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.70
Rot. Bonds5

About 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3287453) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3287453
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F
InChIInChI=1S/C16H19FN2O3S/c1-10-13(15(20)22-8-9-23-3)14(18-16(21)19(10)2)11-6-4-5-7-12(11)17/h4-7,14H,8-9H2,1-3H3,(H,18,21)
InChIKeyLWDBALOWAUCXIG-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl (6R)-6-(2-fluorophenyl)-3,5-dimethyl-2-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 762318
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
2-phenoxyethyl (6S)-6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2170381
prop-2-enyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864799

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3287453) is 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F.
What is the InChIKey of 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LWDBALOWAUCXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-10-13(15(20)22-8-9-23-3)14(18-16(21)19(10)2)11-6-4-5-7-12(11)17/h4-7,14H,8-9H2,1-3H3,(H,18,21).
What are the key properties of 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3287453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).