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

C22H22N6O5S — CID 55478363

IUPACmethyl 2-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22N6O5S/c1-11-14-18(29)24-13(25-20(14)34-16(11)21(31)33-3)10-27(2)15-17(23)28(22(32)26-19(15)30)9-12-7-5-4-6-8-12/h4-8H,9-10,23H2,1-3H3,(H,24,25,29)(H,26,30,32)
InChIKeyZCHVNBNSXUGDGH-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.20
Rot. Bonds6

About 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

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 (PubChem CID 55478363) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID55478363
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Namemethyl 2-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c(=O)c2c1C
InChIInChI=1S/C22H22N6O5S/c1-11-14-18(29)24-13(25-20(14)34-16(11)21(31)33-3)10-27(2)15-17(23)28(22(32)26-19(15)30)9-12-7-5-4-6-8-12/h4-8H,9-10,23H2,1-3H3,(H,24,25,29)(H,26,30,32)
InChIKeyZCHVNBNSXUGDGH-UHFFFAOYSA-N
XLogP1.20
TPSA156.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 60565135
6-amino-1-benzyl-5-[methyl(pyridin-3-ylmethyl)amino]pyrimidine-2,4-dione
CID 78807351
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl 2-(methoxymethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 95787302
2-methoxyethyl 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839756
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 55336833
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 55477513
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 41382235
methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55838224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc2nc(CN(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is ZCHVNBNSXUGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-11-14-18(29)24-13(25-20(14)34-16(11)21(31)33-3)10-27(2)15-17(23)28(22(32)26-19(15)30)9-12-7-5-4-6-8-12/h4-8H,9-10,23H2,1-3H3,(H,24,25,29)(H,26,30,32).
What are the key properties of 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?
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 has a molecular weight of 482.52 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55478363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).