2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O5S — CID 2855406

IUPAC2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIInChI=1S/C18H24N2O5S/c1-5-26-10-9-25-17(21)14-11(2)19-18(22)20-15(14)12-7-6-8-13(23-3)16(12)24-4/h6-8,15H,5,9-10H2,1-4H3,(H2,19,20,22)
InChIKeyVHRREUSYQCPEHL-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.63
Rot. Bonds8

About 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855406) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855406
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC
InChIInChI=1S/C18H24N2O5S/c1-5-26-10-9-25-17(21)14-11(2)19-18(22)20-15(14)12-7-6-8-13(23-3)16(12)24-4/h6-8,15H,5,9-10H2,1-4H3,(H2,19,20,22)
InChIKeyVHRREUSYQCPEHL-UHFFFAOYSA-N
XLogP2.63
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836905
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237
Ethyl 4-(2-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2864928
Cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855594
2-methylsulfanylethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3146832
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2999032
2-Methylcyclopentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650021
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2830436
Cyclohexyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836900
Pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836919
(4-Methoxyphenyl)methyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854593
Tetrahydro-2-furanylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855603

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855406) is 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OC)c1OC.
What is the InChIKey of 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VHRREUSYQCPEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-26-10-9-25-17(21)14-11(2)19-18(22)20-15(14)12-7-6-8-13(23-3)16(12)24-4/h6-8,15H,5,9-10H2,1-4H3,(H2,19,20,22).
What are the key properties of 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).