methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H18FN3O2S — CID 42031231

IUPACmethyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1cccc(C#N)c1
InChIInChI=1S/C21H18FN3O2S/c1-12-7-8-16(10-17(12)22)25-13(2)18(20(26)27-3)19(24-21(25)28)15-6-4-5-14(9-15)11-23/h4-10,19H,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyHAKATKQBZDYNMR-LJQANCHMSA-N
MW395.46 g/mol
LogP3.89
Rot. Bonds3

About methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42031231) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42031231
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Namemethyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1cccc(C#N)c1
InChIInChI=1S/C21H18FN3O2S/c1-12-7-8-16(10-17(12)22)25-13(2)18(20(26)27-3)19(24-21(25)28)15-6-4-5-14(9-15)11-23/h4-10,19H,1-3H3,(H,24,28)/t19-/m1/s1
InChIKeyHAKATKQBZDYNMR-LJQANCHMSA-N
XLogP3.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
methyl 3-(3-fluoro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108568
methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 25356840
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl 6-(3-cyanophenyl)-4-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42943947
methyl 6-(3-cyanophenyl)-3-phenyl-4-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108565
methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 118556274
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42031231) is methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1cccc(C#N)c1.
What is the InChIKey of methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HAKATKQBZDYNMR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-12-7-8-16(10-17(12)22)25-13(2)18(20(26)27-3)19(24-21(25)28)15-6-4-5-14(9-15)11-23/h4-10,19H,1-3H3,(H,24,28)/t19-/m1/s1.
What are the key properties of methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42031231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).