ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C17H20N4O5S — CID 14788046

IUPACethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)N(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S/c1-5-26-15(22)13-10(2)18-16(27)20(17(23)19(3)4)14(13)11-7-6-8-12(9-11)21(24)25/h6-9,14H,5H2,1-4H3,(H,18,27)
InChIKeyXXBABGQIHWRAEY-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.34
Rot. Bonds4

About ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14788046) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14788046
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Nameethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)N(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5S/c1-5-26-15(22)13-10(2)18-16(27)20(17(23)19(3)4)14(13)11-7-6-8-12(9-11)21(24)25/h6-9,14H,5H2,1-4H3,(H,18,27)
InChIKeyXXBABGQIHWRAEY-UHFFFAOYSA-N
XLogP2.34
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 6-methyl-4-(3-nitrophenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787683
5-(Ethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 603061
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
6-ME-4-(3-Nitro-PH)-2-oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2794050
Cyclohexyl 6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854569
Ethyl 3-formyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2775490
ethyl 6-(2,3-dihydro-1H-indol-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2978593
propan-2-yl (4R)-3-carbamoyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 11371892
Ethyl 3-(benzenesulfonyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 13912577
2-Amino-4-methyl-6-(3-nitrophenyl)-1,5(6H)-pyrimidinedicarboxylic acid, diethyl ester
CID 13957269
Diethyl 4-(2-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 14788038

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 14788046) is ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)N(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XXBABGQIHWRAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-5-26-15(22)13-10(2)18-16(27)20(17(23)19(3)4)14(13)11-7-6-8-12(9-11)21(24)25/h6-9,14H,5H2,1-4H3,(H,18,27).
What are the key properties of ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylcarbamoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14788046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).