3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one

C21H20N4OS — CID 46942561

IUPAC3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3nc(NCCc4ccncc4)n(C)c(=O)c3s2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-3-5-16(6-4-14)18-13-17-19(27-18)20(26)25(2)21(24-17)23-12-9-15-7-10-22-11-8-15/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)
InChIKeyBLXOPHCAACOAAQ-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.02
Rot. Bonds5

About 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one

3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46942561) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID46942561
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc3nc(NCCc4ccncc4)n(C)c(=O)c3s2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-3-5-16(6-4-14)18-13-17-19(27-18)20(26)25(2)21(24-17)23-12-9-15-7-10-22-11-8-15/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)
InChIKeyBLXOPHCAACOAAQ-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one (CID 46942561) is 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(-c2cc3nc(NCCc4ccncc4)n(C)c(=O)c3s2)cc1.
What is the InChIKey of 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BLXOPHCAACOAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-3-5-16(6-4-14)18-13-17-19(27-18)20(26)25(2)21(24-17)23-12-9-15-7-10-22-11-8-15/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one?
3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 376.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylphenyl)-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46942561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).