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

C25H28N4O4S — CID 44575083

IUPACethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H28N4O4S/c1-2-33-24(31)21-22(26-13-14-27-15-17-32-18-16-27)28(19-9-5-3-6-10-19)25(34)29(23(21)30)20-11-7-4-8-12-20/h3-12,26H,2,13-18H2,1H3
InChIKeySXFXMFHBSARSOP-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.28
Rot. Bonds8

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

ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575083) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575083
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Nameethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H28N4O4S/c1-2-33-24(31)21-22(26-13-14-27-15-17-32-18-16-27)28(19-9-5-3-6-10-19)25(34)29(23(21)30)20-11-7-4-8-12-20/h3-12,26H,2,13-18H2,1H3
InChIKeySXFXMFHBSARSOP-UHFFFAOYSA-N
XLogP3.28
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575083) is ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is SXFXMFHBSARSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-2-33-24(31)21-22(26-13-14-27-15-17-32-18-16-27)28(19-9-5-3-6-10-19)25(34)29(23(21)30)20-11-7-4-8-12-20/h3-12,26H,2,13-18H2,1H3.
What are the key properties of ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).