ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C27H30N4O2S — CID 2125577

IUPACethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C
InChIInChI=1S/C27H30N4O2S/c1-5-33-27(32)24-19(2)23-25(31(4)17-21-14-10-7-11-15-21)28-22(29-26(23)34-24)18-30(3)16-20-12-8-6-9-13-20/h6-15H,5,16-18H2,1-4H3
InChIKeyPSDLPRZSRJCWJX-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.44
Rot. Bonds9

About ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2125577) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2125577
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Nameethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C
InChIInChI=1S/C27H30N4O2S/c1-5-33-27(32)24-19(2)23-25(31(4)17-21-14-10-7-11-15-21)28-22(29-26(23)34-24)18-30(3)16-20-12-8-6-9-13-20/h6-15H,5,16-18H2,1-4H3
InChIKeyPSDLPRZSRJCWJX-UHFFFAOYSA-N
XLogP5.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-methyl-4-(N-methylanilino)-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2087895
3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
CID 122059527
ethyl 4-[2-hydroxypropyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133274748
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
ethyl 4-amino-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55458677
ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133322862
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 5-[[benzyl(methyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59652342
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
ethyl 4-(2-fluoroanilino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2484030
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 2125577) is ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C.
What is the InChIKey of ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PSDLPRZSRJCWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-5-33-27(32)24-19(2)23-25(31(4)17-21-14-10-7-11-15-21)28-22(29-26(23)34-24)18-30(3)16-20-12-8-6-9-13-20/h6-15H,5,16-18H2,1-4H3.
What are the key properties of ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(methyl)amino]-2-[[benzyl(methyl)amino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2125577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).