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

C22H23N3O4S — CID 44574432

IUPACethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCOC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23N3O4S/c1-3-29-21(27)18-19(23-14-15-28-2)24(16-10-6-4-7-11-16)22(30)25(20(18)26)17-12-8-5-9-13-17/h4-13,23H,3,14-15H2,1-2H3
InChIKeyGUSMFYBTUUGVQD-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.59
Rot. Bonds8

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

ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44574432) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44574432
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCOC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23N3O4S/c1-3-29-21(27)18-19(23-14-15-28-2)24(16-10-6-4-7-11-16)22(30)25(20(18)26)17-12-8-5-9-13-17/h4-13,23H,3,14-15H2,1-2H3
InChIKeyGUSMFYBTUUGVQD-UHFFFAOYSA-N
XLogP3.59
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.59
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'}

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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-anilinoethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575137
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
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
Ethyl 4-[2-(1-methylpyrrolidin-2-yl)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44575135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44574432) is ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCOC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is GUSMFYBTUUGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-29-21(27)18-19(23-14-15-28-2)24(16-10-6-4-7-11-16)22(30)25(20(18)26)17-12-8-5-9-13-17/h4-13,23H,3,14-15H2,1-2H3.
What are the key properties of ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).