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

C23H26N4O3S — CID 44575032

IUPACethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3S/c1-4-30-22(29)19-20(24-15-16-25(2)3)26(17-11-7-5-8-12-17)23(31)27(21(19)28)18-13-9-6-10-14-18/h5-14,24H,4,15-16H2,1-3H3
InChIKeySRUDYSRMYFRMFY-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.51
Rot. Bonds8

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

ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (PubChem CID 44575032) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
PubChem CID44575032
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H26N4O3S/c1-4-30-22(29)19-20(24-15-16-25(2)3)26(17-11-7-5-8-12-17)23(31)27(21(19)28)18-13-9-6-10-14-18/h5-14,24H,4,15-16H2,1-3H3
InChIKeySRUDYSRMYFRMFY-UHFFFAOYSA-N
XLogP3.51
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 3691990
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
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-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate (CID 44575032) is ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is CCOC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
The InChIKey is SRUDYSRMYFRMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-30-22(29)19-20(24-15-16-25(2)3)26(17-11-7-5-8-12-17)23(31)27(21(19)28)18-13-9-6-10-14-18/h5-14,24H,4,15-16H2,1-3H3.
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate is sourced from PubChem (CID 44575032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).