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

C18H21N3OS — CID 46017921

IUPAC5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN(C)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3OS/c1-5-21(4)9-15-19-17(22)16-14(10-23-18(16)20-15)13-7-6-11(2)8-12(13)3/h6-8,10H,5,9H2,1-4H3,(H,19,20,22)
InChIKeyLNWKYNZNWWPKNA-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.72
Rot. Bonds4

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

5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46017921) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46017921
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN(C)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3OS/c1-5-21(4)9-15-19-17(22)16-14(10-23-18(16)20-15)13-7-6-11(2)8-12(13)3/h6-8,10H,5,9H2,1-4H3,(H,19,20,22)
InChIKeyLNWKYNZNWWPKNA-UHFFFAOYSA-N
XLogP3.72
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46017921) is 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCN(C)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LNWKYNZNWWPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-5-21(4)9-15-19-17(22)16-14(10-23-18(16)20-15)13-7-6-11(2)8-12(13)3/h6-8,10H,5,9H2,1-4H3,(H,19,20,22).
What are the key properties of 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 327.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-2-[[ethyl(methyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46017921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).