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

C23H25FN2O5S — CID 25356840

IUPACmethyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H25FN2O5S/c1-12-7-8-14(9-16(12)24)26-13(2)20(22(27)31-6)21(25-23(26)32)15-10-18(29-4)19(30-5)11-17(15)28-3/h7-11,21H,1-6H3,(H,25,32)/t21-/m0/s1
InChIKeyGQYXHHHRUNHDKV-NRFANRHFSA-N
MW460.53 g/mol
LogP4.04
Rot. Bonds6

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

methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25356840) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25356840
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Namemethyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C23H25FN2O5S/c1-12-7-8-14(9-16(12)24)26-13(2)20(22(27)31-6)21(25-23(26)32)15-10-18(29-4)19(30-5)11-17(15)28-3/h7-11,21H,1-6H3,(H,25,32)/t21-/m0/s1
InChIKeyGQYXHHHRUNHDKV-NRFANRHFSA-N
XLogP4.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-fluoro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108568
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41464567
methyl 6-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42996712
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 25356840) is methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GQYXHHHRUNHDKV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-12-7-8-14(9-16(12)24)26-13(2)20(22(27)31-6)21(25-23(26)32)15-10-18(29-4)19(30-5)11-17(15)28-3/h7-11,21H,1-6H3,(H,25,32)/t21-/m0/s1.
What are the key properties of methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25356840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).