ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C23H26N2O4S — CID 24503020

IUPACethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)NC1c1ccc(OC)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-6-29-22(26)20-15(3)25(16-9-7-14(2)8-10-16)23(30)24-21(20)18-12-11-17(27-4)13-19(18)28-5/h7-13,21H,6H2,1-5H3,(H,24,30)
InChIKeyZVJSJZYVZOXIFX-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.29
Rot. Bonds6

About ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24503020) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24503020
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)NC1c1ccc(OC)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-6-29-22(26)20-15(3)25(16-9-7-14(2)8-10-16)23(30)24-21(20)18-12-11-17(27-4)13-19(18)28-5/h7-13,21H,6H2,1-5H3,(H,24,30)
InChIKeyZVJSJZYVZOXIFX-UHFFFAOYSA-N
XLogP4.29
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-3-(4-methoxyphenyl)-6-(4-methoxy-3-propoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41463397
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2860304
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
methyl 6-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42996712
2-methoxyethyl (6R)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 8650377
diethyl 4-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256072

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24503020) is ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)NC1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZVJSJZYVZOXIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-6-29-22(26)20-15(3)25(16-9-7-14(2)8-10-16)23(30)24-21(20)18-12-11-17(27-4)13-19(18)28-5/h7-13,21H,6H2,1-5H3,(H,24,30).
What are the key properties of ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24503020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).