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

C24H26F3N3O3S — CID 5282546

IUPAC3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyTVCYDCHGXOKBEG-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.26
Rot. Bonds5

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

3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 5282546) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID5282546
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyTVCYDCHGXOKBEG-UHFFFAOYSA-N
XLogP4.26
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 5282546) is 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TVCYDCHGXOKBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c1-14(2)13-30-22-19(20(31)28(3)23(30)33)18(21(32)29-10-6-7-11-29)17(34-22)12-15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,14H,6-7,10-13H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 493.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5282546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).