5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C22H22F3N3O3S — CID 5282544

IUPAC5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H22F3N3O3S/c1-12(2)11-28-20-17(18(29)26-21(28)31)16(19(30)27-8-5-9-27)15(32-20)10-13-6-3-4-7-14(13)22(23,24)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,26,29,31)
InChIKeyHJKOMDGDQNVWIO-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.86
Rot. Bonds5

About 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 5282544) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID5282544
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H22F3N3O3S/c1-12(2)11-28-20-17(18(29)26-21(28)31)16(19(30)27-8-5-9-27)15(32-20)10-13-6-3-4-7-14(13)22(23,24)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,26,29,31)
InChIKeyHJKOMDGDQNVWIO-UHFFFAOYSA-N
XLogP3.86
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 5282544) is 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HJKOMDGDQNVWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-12(2)11-28-20-17(18(29)26-21(28)31)16(19(30)27-8-5-9-27)15(32-20)10-13-6-3-4-7-14(13)22(23,24)25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,26,29,31).
What are the key properties of 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 465.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5282544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).