ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

C25H30N4O3S — CID 44575034

IUPACethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H30N4O3S/c1-4-27(5-2)18-17-26-22-21(24(31)32-6-3)23(30)29(20-15-11-8-12-16-20)25(33)28(22)19-13-9-7-10-14-19/h7-16,26H,4-6,17-18H2,1-3H3
InChIKeyZZOJPMIFUQERIH-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.29
Rot. Bonds10

About ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate

ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575034) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575034
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Nameethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C25H30N4O3S/c1-4-27(5-2)18-17-26-22-21(24(31)32-6-3)23(30)29(20-15-11-8-12-16-20)25(33)28(22)19-13-9-7-10-14-19/h7-16,26H,4-6,17-18H2,1-3H3
InChIKeyZZOJPMIFUQERIH-UHFFFAOYSA-N
XLogP4.29
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 3691990
Ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575032
Propan-2-yl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575033
Propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575080
Ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575137
Ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574432
Methyl 4-(2,2-dimethoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574433
Methyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574992
5-Acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
CID 44575031
Ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575081
Ethyl 4-oxo-1,3-diphenyl-6-(2-piperidin-1-ylethylamino)-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575082
Ethyl 4-(2-morpholin-4-ylethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575034) is ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCN(CC)CC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is ZZOJPMIFUQERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-4-27(5-2)18-17-26-22-21(24(31)32-6-3)23(30)29(20-15-11-8-12-16-20)25(33)28(22)19-13-9-7-10-14-19/h7-16,26H,4-6,17-18H2,1-3H3.
What are the key properties of ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).