3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one

C20H25BrN4OS — CID 59716442

IUPAC3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(NCCN(C)C)c1nc2sc(Br)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H25BrN4OS/c1-4-16(22-10-11-24(2)3)18-23-19-15(12-17(21)27-19)20(26)25(18)13-14-8-6-5-7-9-14/h5-9,12,16,22H,4,10-11,13H2,1-3H3
InChIKeyPBEBBKCFVSERKW-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.87
Rot. Bonds8

About 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one

3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 59716442) has the molecular formula C20H25BrN4OS and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID59716442
Molecular FormulaC20H25BrN4OS
Molecular Weight449.42 g/mol
Exact Mass448.09
IUPAC Name3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCC(NCCN(C)C)c1nc2sc(Br)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H25BrN4OS/c1-4-16(22-10-11-24(2)3)18-23-19-15(12-17(21)27-19)20(26)25(18)13-14-8-6-5-7-9-14/h5-9,12,16,22H,4,10-11,13H2,1-3H3
InChIKeyPBEBBKCFVSERKW-UHFFFAOYSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one (CID 59716442) is 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one is CCC(NCCN(C)C)c1nc2sc(Br)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PBEBBKCFVSERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4OS/c1-4-16(22-10-11-24(2)3)18-23-19-15(12-17(21)27-19)20(26)25(18)13-14-8-6-5-7-9-14/h5-9,12,16,22H,4,10-11,13H2,1-3H3.
What are the key properties of 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one?
3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 449.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-2-[1-[2-(dimethylamino)ethylamino]propyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59716442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).