ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C22H26N4O3S — CID 26455008

IUPACethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N(C)CC(=O)Nc3c(C)cc(C)cc3C)c2c1C
InChIInChI=1S/C22H26N4O3S/c1-7-29-22(28)19-15(5)17-20(23-11-24-21(17)30-19)26(6)10-16(27)25-18-13(3)8-12(2)9-14(18)4/h8-9,11H,7,10H2,1-6H3,(H,25,27)
InChIKeyPOEKTBXBQKQAID-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.18
Rot. Bonds6

About ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 26455008) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID26455008
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nameethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N(C)CC(=O)Nc3c(C)cc(C)cc3C)c2c1C
InChIInChI=1S/C22H26N4O3S/c1-7-29-22(28)19-15(5)17-20(23-11-24-21(17)30-19)26(6)10-16(27)25-18-13(3)8-12(2)9-14(18)4/h8-9,11H,7,10H2,1-6H3,(H,25,27)
InChIKeyPOEKTBXBQKQAID-UHFFFAOYSA-N
XLogP4.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 9110827
ethyl 5-methyl-4-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 96526350
N-(4-bromo-2-methylphenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 26454367
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-[(6-bromoquinazolin-4-yl)-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 86946093
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847295
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 95568515
ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413269
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
2-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 119291379
2-[[1]benzofuro[3,2-d]pyrimidin-4-yl(methyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 47005278

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 26455008) is ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N(C)CC(=O)Nc3c(C)cc(C)cc3C)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is POEKTBXBQKQAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-7-29-22(28)19-15(5)17-20(23-11-24-21(17)30-19)26(6)10-16(27)25-18-13(3)8-12(2)9-14(18)4/h8-9,11H,7,10H2,1-6H3,(H,25,27).
What are the key properties of ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 26455008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).