ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate

C26H30N4O3S — CID 44575082

IUPACethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H30N4O3S/c1-2-33-25(32)22-23(27-16-19-28-17-10-5-11-18-28)29(20-12-6-3-7-13-20)26(34)30(24(22)31)21-14-8-4-9-15-21/h3-4,6-9,12-15,27H,2,5,10-11,16-19H2,1H3
InChIKeyGUITUUWNFKLHTQ-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.43
Rot. Bonds8

About ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate

ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575082) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575082
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Nameethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H30N4O3S/c1-2-33-25(32)22-23(27-16-19-28-17-10-5-11-18-28)29(20-12-6-3-7-13-20)26(34)30(24(22)31)21-14-8-4-9-15-21/h3-4,6-9,12-15,27H,2,5,10-11,16-19H2,1H3
InChIKeyGUITUUWNFKLHTQ-UHFFFAOYSA-N
XLogP4.43
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575082) is ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is GUITUUWNFKLHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-2-33-25(32)22-23(27-16-19-28-17-10-5-11-18-28)29(20-12-6-3-7-13-20)26(34)30(24(22)31)21-14-8-4-9-15-21/h3-4,6-9,12-15,27H,2,5,10-11,16-19H2,1H3.
What are the key properties of ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).