methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H20F2N2O2S — CID 8812207

IUPACmethyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O2S/c1-12(2)19-17(20(26)27-3)18(13-9-10-15(22)16(23)11-13)24-21(28)25(19)14-7-5-4-6-8-14/h4-12,18H,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyZEXKIHXIIUWPHU-GOSISDBHSA-N
MW402.47 g/mol
LogP4.48
Rot. Bonds4

About methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8812207) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8812207
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(C)C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H20F2N2O2S/c1-12(2)19-17(20(26)27-3)18(13-9-10-15(22)16(23)11-13)24-21(28)25(19)14-7-5-4-6-8-14/h4-12,18H,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyZEXKIHXIIUWPHU-GOSISDBHSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl (6R)-6-(3,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863479
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
methyl (6S)-6-(4-bromophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2455812
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
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 (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8812207) is methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C(C)C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZEXKIHXIIUWPHU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c1-12(2)19-17(20(26)27-3)18(13-9-10-15(22)16(23)11-13)24-21(28)25(19)14-7-5-4-6-8-14/h4-12,18H,1-3H3,(H,24,28)/t18-/m1/s1.
What are the key properties of methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(3,4-difluorophenyl)-3-phenyl-4-propan-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8812207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).