5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H28N4O4S — CID 122574846

IUPAC5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC1CCOC1
InChIInChI=1S/C20H28N4O4S/c1-12(2)8-23-17(25)16-13(3)15(10-22-6-5-21-19(22)26)29-18(16)24(20(23)27)9-14-4-7-28-11-14/h12,14H,4-11H2,1-3H3,(H,21,26)
InChIKeyWJQZWYXZXOVGKV-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.75
Rot. Bonds6

About 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 122574846) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID122574846
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC1CCOC1
InChIInChI=1S/C20H28N4O4S/c1-12(2)8-23-17(25)16-13(3)15(10-22-6-5-21-19(22)26)29-18(16)24(20(23)27)9-14-4-7-28-11-14/h12,14H,4-11H2,1-3H3,(H,21,26)
InChIKeyWJQZWYXZXOVGKV-UHFFFAOYSA-N
XLogP1.75
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134305558
1-(2-ethoxyethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134305490
2-[3-ethyl-5-methyl-2,4-dioxo-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidin-1-yl]acetonitrile
CID 134318479
5-methyl-3-(2-methylpropyl)-6-[(2-sulfanylideneimidazolidin-1-yl)methyl]-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575017
1-(2-fluoroethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134367522
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
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
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
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
1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimidazolidin-1-yl)methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134318488
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
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC1CCOC1.
What is the InChIKey of 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WJQZWYXZXOVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-12(2)8-23-17(25)16-13(3)15(10-22-6-5-21-19(22)26)29-18(16)24(20(23)27)9-14-4-7-28-11-14/h12,14H,4-11H2,1-3H3,(H,21,26).
What are the key properties of 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 420.54 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]-1-(oxolan-3-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122574846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).