2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O3S — CID 8872041

IUPAC2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c(C)cc1C
InChIInChI=1S/C18H24N2O3S/c1-10-8-12(3)14(9-11(10)2)16-15(13(4)19-18(24)20-16)17(21)23-7-6-22-5/h8-9,16H,6-7H2,1-5H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyQIUCGKJVNGNIPR-MRXNPFEDSA-N
MW348.47 g/mol
LogP2.59
Rot. Bonds5

About 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8872041) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8872041
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c(C)cc1C
InChIInChI=1S/C18H24N2O3S/c1-10-8-12(3)14(9-11(10)2)16-15(13(4)19-18(24)20-16)17(21)23-7-6-22-5/h8-9,16H,6-7H2,1-5H3,(H2,19,20,24)/t16-/m1/s1
InChIKeyQIUCGKJVNGNIPR-MRXNPFEDSA-N
XLogP2.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871472
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
2-methoxyethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959814
4-(4-methoxy-2,5-dimethylphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2917437
2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088963
2-methoxyethyl (4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7733634

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8872041) is 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(C)c(C)cc1C.
What is the InChIKey of 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QIUCGKJVNGNIPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-10-8-12(3)14(9-11(10)2)16-15(13(4)19-18(24)20-16)17(21)23-7-6-22-5/h8-9,16H,6-7H2,1-5H3,(H2,19,20,24)/t16-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8872041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).