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

C17H22N2O5S — CID 7959844

IUPAC2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C17H22N2O5S/c1-10-13(16(20)24-9-8-21-2)14(19-17(25)18-10)11-6-5-7-12(22-3)15(11)23-4/h5-7,14H,8-9H2,1-4H3,(H2,18,19,25)/t14-/m1/s1
InChIKeyRRFJJXCSGRWQBS-CQSZACIVSA-N
MW366.44 g/mol
LogP1.69
Rot. Bonds7

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

2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7959844) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7959844
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1OC
InChIInChI=1S/C17H22N2O5S/c1-10-13(16(20)24-9-8-21-2)14(19-17(25)18-10)11-6-5-7-12(22-3)15(11)23-4/h5-7,14H,8-9H2,1-4H3,(H2,18,19,25)/t14-/m1/s1
InChIKeyRRFJJXCSGRWQBS-CQSZACIVSA-N
XLogP1.69
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
ethyl (4S)-4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1084004
ethyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2931246
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
methyl 4-(3-ethoxy-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2934081
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872041
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102848
methyl 4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24615376

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7959844) is 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1OC.
What is the InChIKey of 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RRFJJXCSGRWQBS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10-13(16(20)24-9-8-21-2)14(19-17(25)18-10)11-6-5-7-12(22-3)15(11)23-4/h5-7,14H,8-9H2,1-4H3,(H2,18,19,25)/t14-/m1/s1.
What are the key properties of 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7959844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).