2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H22N4O5S — CID 8652208

IUPAC2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O5S/c1-10-14(16(22)26-8-7-25-4)15(19-17(27)18-10)11-5-6-12(20(2)3)13(9-11)21(23)24/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,27)/t15-/m0/s1
InChIKeyIQTNBLFUFXFCNW-HNNXBMFYSA-N
MW394.45 g/mol
LogP1.64
Rot. Bonds7

About 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652208) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8652208
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O5S/c1-10-14(16(22)26-8-7-25-4)15(19-17(27)18-10)11-5-6-12(20(2)3)13(9-11)21(23)24/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,27)/t15-/m0/s1
InChIKeyIQTNBLFUFXFCNW-HNNXBMFYSA-N
XLogP1.64
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
2-methoxyethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7164295
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
2-methylpropyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651648
benzyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101058
2-methoxyethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414630
2-methoxyethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872034

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652208) is 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IQTNBLFUFXFCNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-10-14(16(22)26-8-7-25-4)15(19-17(27)18-10)11-5-6-12(20(2)3)13(9-11)21(23)24/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,27)/t15-/m0/s1.
What are the key properties of 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).