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

C22H21N3OS — CID 2465676

IUPAC2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H21N3OS/c1-15-8-10-17(11-9-15)18-14-27-22-20(18)21(26)23-19(24-22)13-25(2)12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyWDONVFSQRJZLAA-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.59
Rot. Bonds5

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

2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2465676) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2465676
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H21N3OS/c1-15-8-10-17(11-9-15)18-14-27-22-20(18)21(26)23-19(24-22)13-25(2)12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24,26)
InChIKeyWDONVFSQRJZLAA-UHFFFAOYSA-N
XLogP4.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 2465676) is 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN(C)Cc4ccccc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WDONVFSQRJZLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-15-8-10-17(11-9-15)18-14-27-22-20(18)21(26)23-19(24-22)13-25(2)12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 375.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2465676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).