ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H24N4O2S — CID 24615315

IUPACethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)NC(c2ccc(-n3ccnc3)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H24N4O2S/c1-4-11-24-14(3)17(19(25)26-5-2)18(22-20(24)27)15-6-8-16(9-7-15)23-12-10-21-13-23/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,27)
InChIKeyFCTKFFNGIDQUBB-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.35
Rot. Bonds6

About ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24615315) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24615315
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Nameethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)NC(c2ccc(-n3ccnc3)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C20H24N4O2S/c1-4-11-24-14(3)17(19(25)26-5-2)18(22-20(24)27)15-6-8-16(9-7-15)23-12-10-21-13-23/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,27)
InChIKeyFCTKFFNGIDQUBB-UHFFFAOYSA-N
XLogP3.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24615315) is ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=S)NC(c2ccc(-n3ccnc3)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FCTKFFNGIDQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-4-11-24-14(3)17(19(25)26-5-2)18(22-20(24)27)15-6-8-16(9-7-15)23-12-10-21-13-23/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,27).
What are the key properties of ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24615315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).