tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate

C24H37N3O5S — CID 158212394

IUPACtert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
SMILESCc1c(CNCC(=O)OC(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C24H37N3O5S/c1-15-17(11-25-12-18(28)32-24(5,6)7)33-21-19(15)20(29)27(14-23(2,3)4)22(30)26(21)13-16-9-8-10-31-16/h16,25H,8-14H2,1-7H3
InChIKeyGCFUSGUVVQYDFT-UHFFFAOYSA-N
MW479.64 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate

tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate (PubChem CID 158212394) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
PubChem CID158212394
Molecular FormulaC24H37N3O5S
Molecular Weight479.64 g/mol
Exact Mass479.25
IUPAC Nametert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
SMILESCc1c(CNCC(=O)OC(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C24H37N3O5S/c1-15-17(11-25-12-18(28)32-24(5,6)7)33-21-19(15)20(29)27(14-23(2,3)4)22(30)26(21)13-16-9-8-10-31-16/h16,25H,8-14H2,1-7H3
InChIKeyGCFUSGUVVQYDFT-UHFFFAOYSA-N
XLogP3.19
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158502107
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978
3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575425
tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 161375140
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503
tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158119325
5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137026473
6-[(2-amino-4,5-dihydroimidazol-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134322385
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276719
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299
6-[(2-aminoethylamino)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134366357
3-ethyl-5-methyl-1-(oxolan-2-ylmethyl)-6-[(3-oxo-1H-pyrazol-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate (CID 158212394) is tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate is Cc1c(CNCC(=O)OC(C)(C)C)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1.
What is the InChIKey of tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The InChIKey is GCFUSGUVVQYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-15-17(11-25-12-18(28)32-24(5,6)7)33-21-19(15)20(29)27(14-23(2,3)4)22(30)26(21)13-16-9-8-10-31-16/h16,25H,8-14H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate has a molecular weight of 479.64 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate is sourced from PubChem (CID 158212394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).