methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate

C20H16F2N2O3S — CID 9242802

IUPACmethyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H16F2N2O3S/c1-11-16(18(25)19(26)27-2)17(12-4-3-5-14(22)10-12)23-20(28)24(11)15-8-6-13(21)7-9-15/h3-10,17H,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyCZVXDFACAVTMAG-QGZVFWFLSA-N
MW402.42 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate

methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (PubChem CID 9242802) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
PubChem CID9242802
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Namemethyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H16F2N2O3S/c1-11-16(18(25)19(26)27-2)17(12-4-3-5-14(22)10-12)23-20(28)24(11)15-8-6-13(21)7-9-15/h3-10,17H,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyCZVXDFACAVTMAG-QGZVFWFLSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6S)-3-(3,5-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242279
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl 2-[(6R)-6-(2-chlorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242331
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate (CID 9242802) is methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)C1=C(C)N(c2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
The InChIKey is CZVXDFACAVTMAG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-11-16(18(25)19(26)27-2)17(12-4-3-5-14(22)10-12)23-20(28)24(11)15-8-6-13(21)7-9-15/h3-10,17H,1-2H3,(H,23,28)/t17-/m1/s1.
What are the key properties of methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate has a molecular weight of 402.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-6-(3-fluorophenyl)-3-(4-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9242802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).