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

C24H28N4O3S — CID 44575081

IUPACethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O3S/c1-4-31-23(30)20-21(25-16-11-17-26(2)3)27(18-12-7-5-8-13-18)24(32)28(22(20)29)19-14-9-6-10-15-19/h5-10,12-15,25H,4,11,16-17H2,1-3H3
InChIKeyWXRLPVAHTJRNEI-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.90
Rot. Bonds9

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

ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575081) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575081
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nameethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C24H28N4O3S/c1-4-31-23(30)20-21(25-16-11-17-26(2)3)27(18-12-7-5-8-13-18)24(32)28(22(20)29)19-14-9-6-10-15-19/h5-10,12-15,25H,4,11,16-17H2,1-3H3
InChIKeyWXRLPVAHTJRNEI-UHFFFAOYSA-N
XLogP3.90
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-[3-(dimethylamino)propylamino]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575081) is ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is WXRLPVAHTJRNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-4-31-23(30)20-21(25-16-11-17-26(2)3)27(18-12-7-5-8-13-18)24(32)28(22(20)29)19-14-9-6-10-15-19/h5-10,12-15,25H,4,11,16-17H2,1-3H3.
What are the key properties of ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylamino)propylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).