ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate

C19H19N5O2S — CID 133392940

IUPACethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3nc4c(C)cccc4[nH]3)c2c1C
InChIInChI=1S/C19H19N5O2S/c1-4-26-19(25)16-11(3)14-17(21-9-22-18(14)27-16)20-8-13-23-12-7-5-6-10(2)15(12)24-13/h5-7,9H,4,8H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyJATRYOSEHGISME-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.97
Rot. Bonds5

About ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133392940) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133392940
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Nameethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3nc4c(C)cccc4[nH]3)c2c1C
InChIInChI=1S/C19H19N5O2S/c1-4-26-19(25)16-11(3)14-17(21-9-22-18(14)27-16)20-8-13-23-12-7-5-6-10(2)15(12)24-13/h5-7,9H,4,8H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyJATRYOSEHGISME-UHFFFAOYSA-N
XLogP3.97
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133414949
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 134032211
2-methoxyethyl 4-[2-(1H-benzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28874988
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 5-methyl-4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 32805788
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
[(1S)-2-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2536608
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133392940) is ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCc3nc4c(C)cccc4[nH]3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JATRYOSEHGISME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-4-26-19(25)16-11(3)14-17(21-9-22-18(14)27-16)20-8-13-23-12-7-5-6-10(2)15(12)24-13/h5-7,9H,4,8H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133392940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).