ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H27N3O6S — CID 126341483

IUPACethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6S/c1-5-31-19-12-17(22-21(23(28)32-6-2)15(3)26(4)24(34)25-22)18(27(29)30)13-20(19)33-14-16-10-8-7-9-11-16/h7-13,22H,5-6,14H2,1-4H3,(H,25,34)/t22-/m1/s1
InChIKeyVYBLSIONOQMSNL-JOCHJYFZSA-N
MW485.56 g/mol
LogP4.27
Rot. Bonds9

About ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 126341483) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID126341483
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Nameethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6S/c1-5-31-19-12-17(22-21(23(28)32-6-2)15(3)26(4)24(34)25-22)18(27(29)30)13-20(19)33-14-16-10-8-7-9-11-16/h7-13,22H,5-6,14H2,1-4H3,(H,25,34)/t22-/m1/s1
InChIKeyVYBLSIONOQMSNL-JOCHJYFZSA-N
XLogP4.27
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 27646179
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
ethyl (6S)-3,4-dimethyl-6-(5-nitrofuran-2-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 40647352
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
ethyl (2Z,7R)-2-[(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-5-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126341468
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
1-[3,4-dimethyl-6-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529135
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-4-methyl-2-oxo-3-[[(2S,5S)-5-[(4-phenylphenyl)methyl]oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42627817

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 126341483) is ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VYBLSIONOQMSNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-5-31-19-12-17(22-21(23(28)32-6-2)15(3)26(4)24(34)25-22)18(27(29)30)13-20(19)33-14-16-10-8-7-9-11-16/h7-13,22H,5-6,14H2,1-4H3,(H,25,34)/t22-/m1/s1.
What are the key properties of ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126341483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).