2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C25H26FN3O2S — CID 46018212

IUPAC2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)C(O)CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1
InChIInChI=1S/C25H26FN3O2S/c1-16(2)21(30)13-29(12-17-8-4-3-5-9-17)14-22-27-24(31)23-19(15-32-25(23)28-22)18-10-6-7-11-20(18)26/h3-11,15-16,21,30H,12-14H2,1-2H3,(H,27,28,31)
InChIKeyLFYBMUBDMSPAEQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.81
Rot. Bonds8

About 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018212) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018212
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)C(O)CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1
InChIInChI=1S/C25H26FN3O2S/c1-16(2)21(30)13-29(12-17-8-4-3-5-9-17)14-22-27-24(31)23-19(15-32-25(23)28-22)18-10-6-7-11-20(18)26/h3-11,15-16,21,30H,12-14H2,1-2H3,(H,27,28,31)
InChIKeyLFYBMUBDMSPAEQ-UHFFFAOYSA-N
XLogP4.81
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018212) is 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)C(O)CN(Cc1ccccc1)Cc1nc2scc(-c3ccccc3F)c2c(=O)[nH]1.
What is the InChIKey of 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LFYBMUBDMSPAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-16(2)21(30)13-29(12-17-8-4-3-5-9-17)14-22-27-24(31)23-19(15-32-25(23)28-22)18-10-6-7-11-20(18)26/h3-11,15-16,21,30H,12-14H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-(2-hydroxy-3-methylbutyl)amino]methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).