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

C18H24N2O5S — CID 7088963

IUPAC2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C18H24N2O5S/c1-5-24-8-9-25-17(21)15-11(2)19-18(26)20-16(15)13-10-12(22-3)6-7-14(13)23-4/h6-7,10,16H,5,8-9H2,1-4H3,(H2,19,20,26)/t16-/m1/s1
InChIKeyCMKBZXBDDYPCRX-MRXNPFEDSA-N
MW380.47 g/mol
LogP2.08
Rot. Bonds8

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

2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7088963) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7088963
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C18H24N2O5S/c1-5-24-8-9-25-17(21)15-11(2)19-18(26)20-16(15)13-10-12(22-3)6-7-14(13)23-4/h6-7,10,16H,5,8-9H2,1-4H3,(H2,19,20,26)/t16-/m1/s1
InChIKeyCMKBZXBDDYPCRX-MRXNPFEDSA-N
XLogP2.08
TPSA78.05 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 ≤ 52.08
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

2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
ethyl (4S)-4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1270992
[(1R,2R)-2-methylcyclopentyl] (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6549918
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27308247
2-methoxyethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872041

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7088963) is 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CMKBZXBDDYPCRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-24-8-9-25-17(21)15-11(2)19-18(26)20-16(15)13-10-12(22-3)6-7-14(13)23-4/h6-7,10,16H,5,8-9H2,1-4H3,(H2,19,20,26)/t16-/m1/s1.
What are the key properties of 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4R)-4-(2,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7088963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).