ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C19H20N4O4S — CID 23764717

IUPACethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccccn3)c2c1C
InChIInChI=1S/C19H20N4O4S/c1-4-27-19(25)16-11(2)15-17(21-10-12-7-5-6-8-20-12)22-13(9-14(24)26-3)23-18(15)28-16/h5-8H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyMHDMPDDJFWISDT-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23764717) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23764717
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccccn3)c2c1C
InChIInChI=1S/C19H20N4O4S/c1-4-27-19(25)16-11(2)15-17(21-10-12-7-5-6-8-20-12)22-13(9-14(24)26-3)23-18(15)28-16/h5-8H,4,9-10H2,1-3H3,(H,21,22,23)
InChIKeyMHDMPDDJFWISDT-UHFFFAOYSA-N
XLogP2.90
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)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
ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615492
methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
CID 67381907
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484
ethyl 4-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056
methyl 4-[(2-chlorophenyl)methylamino]-2-[[(2-chlorophenyl)methylamino]methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2090073
2-ethyl-4,5-dimethyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25331738
ethyl 2,6-dimethyl-4-(pyridin-2-ylmethylamino)furo[2,3-d]pyrimidine-5-carboxylate
CID 20924992
ethyl 5-methyl-4-[[2-oxo-2-(propylamino)ethyl]amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 31921844
N-(2-methoxyethyl)-5-methyl-N-propan-2-yl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26396838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 23764717) is ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccccn3)c2c1C.
What is the InChIKey of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MHDMPDDJFWISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-4-27-19(25)16-11(2)15-17(21-10-12-7-5-6-8-20-12)22-13(9-14(24)26-3)23-18(15)28-16/h5-8H,4,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23764717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).