3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione

C12H13N5O2S — CID 103328722

IUPAC3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione
SMILESCNc1nc(N2CC(=O)NC(=O)C2C)c2ccsc2n1
InChIInChI=1S/C12H13N5O2S/c1-6-10(19)14-8(18)5-17(6)9-7-3-4-20-11(7)16-12(13-2)15-9/h3-4,6H,5H2,1-2H3,(H,13,15,16)(H,14,18,19)
InChIKeyYULFFKKTDJOKFE-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.58
Rot. Bonds2

About 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione

3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione (PubChem CID 103328722) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione
PubChem CID103328722
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione
SMILESCNc1nc(N2CC(=O)NC(=O)C2C)c2ccsc2n1
InChIInChI=1S/C12H13N5O2S/c1-6-10(19)14-8(18)5-17(6)9-7-3-4-20-11(7)16-12(13-2)15-9/h3-4,6H,5H2,1-2H3,(H,13,15,16)(H,14,18,19)
InChIKeyYULFFKKTDJOKFE-UHFFFAOYSA-N
XLogP0.58
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[5-fluoro-2-(methylamino)pyrimidin-4-yl]-3-methylpiperazine-2,6-dione
CID 80851301
1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103330918
4-(2,4-dimethylpiperidin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103327188
4-(3,4-dimethylpiperazin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103327794
N-methyl-4-(2-methylthiomorpholin-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103330394
1-[4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 103323755
4-(2,2-dimethylpyrrolidin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103327615
N-methyl-4-(2-methylmorpholin-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103323884
4-(3,3-diethylpyrrolidin-1-yl)-N-methylthieno[2,3-d]pyrimidin-2-amine
CID 103329016
4-[5-(aminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-3-methylpiperazine-2,6-dione
CID 66063544
N-methyl-4-(2-methyl-1,4-oxazepan-4-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103327467
N-methyl-4-(3-propylpyrrolidin-1-yl)thieno[2,3-d]pyrimidin-2-amine
CID 103329872

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione (CID 103328722) is 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione is CNc1nc(N2CC(=O)NC(=O)C2C)c2ccsc2n1.
What is the InChIKey of 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione?
The InChIKey is YULFFKKTDJOKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-6-10(19)14-8(18)5-17(6)9-7-3-4-20-11(7)16-12(13-2)15-9/h3-4,6H,5H2,1-2H3,(H,13,15,16)(H,14,18,19).
What are the key properties of 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione?
3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione has a molecular weight of 291.34 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]piperazine-2,6-dione is sourced from PubChem (CID 103328722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).