methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H24BrN3O3S — CID 55838224

IUPACmethyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C(C)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-5-10-25(13(3)14-8-6-7-9-15(14)22)11-16-23-19(26)17-12(2)18(21(27)28-4)29-20(17)24-16/h6-9,13H,5,10-11H2,1-4H3,(H,23,24,26)
InChIKeyQBUJCVSKQWOWLM-UHFFFAOYSA-N
MW478.41 g/mol
LogP4.82
Rot. Bonds7

About methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 55838224) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55838224
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Namemethyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C(C)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O3S/c1-5-10-25(13(3)14-8-6-7-9-15(14)22)11-16-23-19(26)17-12(2)18(21(27)28-4)29-20(17)24-16/h6-9,13H,5,10-11H2,1-4H3,(H,23,24,26)
InChIKeyQBUJCVSKQWOWLM-UHFFFAOYSA-N
XLogP4.82
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[(butan-2-ylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3317665
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42913874
ethyl 2-[1-(2-bromophenyl)sulfanylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24527844
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018725
ethyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 55838224) is methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)C(C)c1ccccc1Br.
What is the InChIKey of methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QBUJCVSKQWOWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-5-10-25(13(3)14-8-6-7-9-15(14)22)11-16-23-19(26)17-12(2)18(21(27)28-4)29-20(17)24-16/h6-9,13H,5,10-11H2,1-4H3,(H,23,24,26).
What are the key properties of methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 55838224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).