2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C19H26N2O4S — CID 170920961

IUPAC2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(=S)NC1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12(2)11-25-15-7-5-14(6-8-15)17-16(13(3)20-19(26)21-17)18(22)24-10-9-23-4/h5-8,12,16-17H,9-11H2,1-4H3,(H,21,26)
InChIKeyWMBDOBDMJLFLLL-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.92
Rot. Bonds8

About 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170920961) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170920961
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC(=S)NC1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C19H26N2O4S/c1-12(2)11-25-15-7-5-14(6-8-15)17-16(13(3)20-19(26)21-17)18(22)24-10-9-23-4/h5-8,12,16-17H,9-11H2,1-4H3,(H,21,26)
InChIKeyWMBDOBDMJLFLLL-UHFFFAOYSA-N
XLogP2.92
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921106
2-methylpropyl 6-(3-bromo-4-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921298
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
2-methoxyethyl 4-methyl-6-(5-methylthiophen-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921207
(4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777362
N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2917827
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
2-methylpropyl 6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921406

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170920961) is 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1C(C)=NC(=S)NC1c1ccc(OCC(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WMBDOBDMJLFLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-12(2)11-25-15-7-5-14(6-8-15)17-16(13(3)20-19(26)21-17)18(22)24-10-9-23-4/h5-8,12,16-17H,9-11H2,1-4H3,(H,21,26).
What are the key properties of 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170920961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).