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

C22H30N4O5S — CID 122575425

IUPAC3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC(=O)C2=O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C22H30N4O5S/c1-13-15(11-24-8-7-23-17(27)19(24)29)32-20-16(13)18(28)26(12-22(2,3)4)21(30)25(20)10-14-6-5-9-31-14/h14H,5-12H2,1-4H3,(H,23,27)
InChIKeyBQDPKESWCCVVQX-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.22
Rot. Bonds5

About 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

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 (PubChem CID 122575425) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID122575425
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC(=O)C2=O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C22H30N4O5S/c1-13-15(11-24-8-7-23-17(27)19(24)29)32-20-16(13)18(28)26(12-22(2,3)4)21(30)25(20)10-14-6-5-9-31-14/h14H,5-12H2,1-4H3,(H,23,27)
InChIKeyBQDPKESWCCVVQX-UHFFFAOYSA-N
XLogP1.22
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574888
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
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
3-(2,2-dimethylpropyl)-1-(3-fluoropropyl)-5-methyl-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575179
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-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-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
3-(2,2-dimethylpropyl)-5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276752
3-(2-methoxyethyl)-5-methyl-6-[(2-oxo-1H-imidazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574713
6-[(5-amino-6-methylidene-2,3-dihydropyrazin-1-yl)methyl]-5-methyl-1-(oxetan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162597109
5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CN2CCNC(=O)C2=O)sc2c1c(=O)n(CC(C)(C)C)c(=O)n2CC1CCCO1.
What is the InChIKey of 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?
The InChIKey is BQDPKESWCCVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-13-15(11-24-8-7-23-17(27)19(24)29)32-20-16(13)18(28)26(12-22(2,3)4)21(30)25(20)10-14-6-5-9-31-14/h14H,5-12H2,1-4H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 462.57 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122575425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).