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

C25H28F3N3O3S — CID 24825264

IUPAC3-methyl-1-(2-methylpropyl)-5-(piperidine-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)N3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C25H28F3N3O3S/c1-15(2)14-31-23-20(21(32)29(3)24(31)34)19(22(33)30-11-7-4-8-12-30)18(35-23)13-16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyDPXDDCHGEHPRRW-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.65
Rot. Bonds5

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

3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 24825264) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID24825264
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name3-methyl-1-(2-methylpropyl)-5-(piperidine-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)N3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C25H28F3N3O3S/c1-15(2)14-31-23-20(21(32)29(3)24(31)34)19(22(33)30-11-7-4-8-12-30)18(35-23)13-16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3
InChIKeyDPXDDCHGEHPRRW-UHFFFAOYSA-N
XLogP4.65
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.65
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-(piperidine-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-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 24825264) is 3-methyl-1-(2-methylpropyl)-5-(piperidine-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-(piperidine-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-(piperidine-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)N3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DPXDDCHGEHPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-15(2)14-31-23-20(21(32)29(3)24(31)34)19(22(33)30-11-7-4-8-12-30)18(35-23)13-16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-5-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 507.58 g/mol, XLogP of 4.65, 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-(piperidine-1-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24825264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).