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

C25H22F3N3O3S — CID 10141796

IUPAC3-methyl-1-(2-methylpropyl)-5-(pyridine-3-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)c3cccnc3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C25H22F3N3O3S/c1-14(2)13-31-23-20(22(33)30(3)24(31)34)19(21(32)16-8-6-10-29-12-16)18(35-23)11-15-7-4-5-9-17(15)25(26,27)28/h4-10,12,14H,11,13H2,1-3H3
InChIKeyIQCKYJUIWHQEMK-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.65
Rot. Bonds6

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

3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10141796) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10141796
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name3-methyl-1-(2-methylpropyl)-5-(pyridine-3-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)c3cccnc3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C25H22F3N3O3S/c1-14(2)13-31-23-20(22(33)30(3)24(31)34)19(21(32)16-8-6-10-29-12-16)18(35-23)11-15-7-4-5-9-17(15)25(26,27)28/h4-10,12,14H,11,13H2,1-3H3
InChIKeyIQCKYJUIWHQEMK-UHFFFAOYSA-N
XLogP4.65
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10141796) is 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-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-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-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)c3cccnc3)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IQCKYJUIWHQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-14(2)13-31-23-20(22(33)30(3)24(31)34)19(21(32)16-8-6-10-29-12-16)18(35-23)11-15-7-4-5-9-17(15)25(26,27)28/h4-10,12,14H,11,13H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 501.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10141796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).