ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate

C20H24N4O3S — CID 1019679

IUPACethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1
InChIInChI=1S/C20H24N4O3S/c1-4-27-20(26)23-12-10-22(11-13-23)18-17(15(3)25)14(2)24(19(28)21-18)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyPISNNTJHQPYEJO-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.39
Rot. Bonds4

About ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate

ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 1019679) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID1019679
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nameethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1
InChIInChI=1S/C20H24N4O3S/c1-4-27-20(26)23-12-10-22(11-13-23)18-17(15(3)25)14(2)24(19(28)21-18)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
InChIKeyPISNNTJHQPYEJO-UHFFFAOYSA-N
XLogP3.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate (CID 1019679) is ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(=S)n(-c3ccccc3)c(C)c2C(C)=O)CC1.
What is the InChIKey of ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is PISNNTJHQPYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-4-27-20(26)23-12-10-22(11-13-23)18-17(15(3)25)14(2)24(19(28)21-18)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3.
What are the key properties of ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-acetyl-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 1019679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).