methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C22H25N3O4S — CID 60565135

IUPACmethyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(Cc3ccccc3)CC3CCCO3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N3O4S/c1-14-18-20(26)23-17(24-21(18)30-19(14)22(27)28-2)13-25(12-16-9-6-10-29-16)11-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,23,24,26)
InChIKeyUXKHORZJOUEIJK-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 60565135) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID60565135
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(Cc3ccccc3)CC3CCCO3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N3O4S/c1-14-18-20(26)23-17(24-21(18)30-19(14)22(27)28-2)13-25(12-16-9-6-10-29-16)11-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,23,24,26)
InChIKeyUXKHORZJOUEIJK-UHFFFAOYSA-N
XLogP3.26
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
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
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839756
methyl 2-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55478363
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018725
2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60565348
2-[[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 78821284
propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018443

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 60565135) is methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CN(Cc3ccccc3)CC3CCCO3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UXKHORZJOUEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-18-20(26)23-17(24-21(18)30-19(14)22(27)28-2)13-25(12-16-9-6-10-29-16)11-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,23,24,26).
What are the key properties of methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 60565135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).