methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H19FN2O2S — CID 24789242

IUPACmethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN2O2S/c1-13-17(19(24)25-2)18(15-9-6-10-16(21)11-15)22-20(26)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyYQUYFZNCCDXANN-SFHVURJKSA-N
MW370.45 g/mol
LogP3.70
Rot. Bonds4

About methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24789242) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24789242
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19FN2O2S/c1-13-17(19(24)25-2)18(15-9-6-10-16(21)11-15)22-20(26)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKeyYQUYFZNCCDXANN-SFHVURJKSA-N
XLogP3.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24789242) is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YQUYFZNCCDXANN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-13-17(19(24)25-2)18(15-9-6-10-16(21)11-15)22-20(26)23(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,22,26)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24789242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).