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

C17H22F2N4O3S — CID 134305558

IUPAC1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC(F)F
InChIInChI=1S/C17H22F2N4O3S/c1-9(2)6-22-14(24)13-10(3)11(7-21-5-4-20-16(21)25)27-15(13)23(17(22)26)8-12(18)19/h9,12H,4-8H2,1-3H3,(H,20,25)
InChIKeySVKZPEXGAIDSJH-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.98
Rot. Bonds6

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

1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 134305558) has the molecular formula C17H22F2N4O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID134305558
Molecular FormulaC17H22F2N4O3S
Molecular Weight400.45 g/mol
Exact Mass400.14
IUPAC Name1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC(F)F
InChIInChI=1S/C17H22F2N4O3S/c1-9(2)6-22-14(24)13-10(3)11(7-21-5-4-20-16(21)25)27-15(13)23(17(22)26)8-12(18)19/h9,12H,4-8H2,1-3H3,(H,20,25)
InChIKeySVKZPEXGAIDSJH-UHFFFAOYSA-N
XLogP1.98
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134305490
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
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
2-[3-ethyl-5-methyl-2,4-dioxo-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidin-1-yl]acetonitrile
CID 134318479
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
1-(2-fluoroethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134367522
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
1-(2-methoxyethyl)-5-methyl-3-(2-methylcyclopropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384614
5-(difluoromethyl)-3-ethyl-1-(2-methoxyethyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575396
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
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
5-methyl-6-[(2-methyliminoimidazolidin-1-yl)methyl]-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137276730

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(CN2CCNC2=O)sc2c1c(=O)n(CC(C)C)c(=O)n2CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SVKZPEXGAIDSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O3S/c1-9(2)6-22-14(24)13-10(3)11(7-21-5-4-20-16(21)25)27-15(13)23(17(22)26)8-12(18)19/h9,12H,4-8H2,1-3H3,(H,20,25).
What are the key properties of 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?
1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 400.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-methyl-3-(2-methylpropyl)-6-[(2-oxoimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 134305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).