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

C27H26N4O3S — CID 44575137

IUPACethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCNc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H26N4O3S/c1-2-34-26(33)23-24(29-19-18-28-20-12-6-3-7-13-20)30(21-14-8-4-9-15-21)27(35)31(25(23)32)22-16-10-5-11-17-22/h3-17,28-29H,2,18-19H2,1H3
InChIKeyJNVYTLWNCSBPTE-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.06
Rot. Bonds9

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

ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575137) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575137
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Nameethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCNc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H26N4O3S/c1-2-34-26(33)23-24(29-19-18-28-20-12-6-3-7-13-20)30(21-14-8-4-9-15-21)27(35)31(25(23)32)22-16-10-5-11-17-22/h3-17,28-29H,2,18-19H2,1H3
InChIKeyJNVYTLWNCSBPTE-UHFFFAOYSA-N
XLogP5.06
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-anilinoethylamino)-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
Ethyl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575034
Propan-2-yl 4-[2-(diethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575080
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-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575137) is ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCNc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is JNVYTLWNCSBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-2-34-26(33)23-24(29-19-18-28-20-12-6-3-7-13-20)30(21-14-8-4-9-15-21)27(35)31(25(23)32)22-16-10-5-11-17-22/h3-17,28-29H,2,18-19H2,1H3.
What are the key properties of ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 486.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).