2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C17H20ClFN2O3S — CID 7013132

IUPAC2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN2O3S/c1-4-25-9-8-24-16(22)13-10(2)21(3)17(23)20-15(13)14-11(18)6-5-7-12(14)19/h5-7,15H,4,8-9H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyBFBAOEQJOXZRKE-OAHLLOKOSA-N
MW386.88 g/mol
LogP3.75
Rot. Bonds6

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

2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7013132) has the molecular formula C17H20ClFN2O3S and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7013132
Molecular FormulaC17H20ClFN2O3S
Molecular Weight386.88 g/mol
Exact Mass386.09
IUPAC Name2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN2O3S/c1-4-25-9-8-24-16(22)13-10(2)21(3)17(23)20-15(13)14-11(18)6-5-7-12(14)19/h5-7,15H,4,8-9H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyBFBAOEQJOXZRKE-OAHLLOKOSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3883922
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651185
2-methoxyethyl (6R)-6-(2-chloro-6-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649507
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
2-methylsulfanylethyl 6-(2-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3287453
6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
CID 59544077
propyl (6S)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2260418
2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 7034952
2-ethylsulfanylethyl 6-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863706
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4190363

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 7013132) is 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BFBAOEQJOXZRKE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClFN2O3S/c1-4-25-9-8-24-16(22)13-10(2)21(3)17(23)20-15(13)14-11(18)6-5-7-12(14)19/h5-7,15H,4,8-9H2,1-3H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7013132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).