2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C13H13N5O2S — CID 63271356

IUPAC2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2nc(N)c3ccsc3n2)[nH]c1=O
InChIInChI=1S/C13H13N5O2S/c1-6-7(2)13(20)18(17-11(6)19)5-9-15-10(14)8-3-4-21-12(8)16-9/h3-4H,5H2,1-2H3,(H,17,19)(H2,14,15,16)
InChIKeyIOCCTIWIZWJSEU-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.79
Rot. Bonds2

About 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 63271356) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID63271356
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2nc(N)c3ccsc3n2)[nH]c1=O
InChIInChI=1S/C13H13N5O2S/c1-6-7(2)13(20)18(17-11(6)19)5-9-15-10(14)8-3-4-21-12(8)16-9/h3-4H,5H2,1-2H3,(H,17,19)(H2,14,15,16)
InChIKeyIOCCTIWIZWJSEU-UHFFFAOYSA-N
XLogP0.79
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione with MolForge

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Related Compounds

2-[(2-methylimidazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 55046528
3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 62209030
1-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80583067
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62182765
2-[(3,4-dimethylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 55130279
4-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]morpholin-3-one
CID 79467885
2-[(4-ethylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62208113
2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62209739
2-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]-1H-pyridazine-3,6-dione
CID 62208500
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 115561742
2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 102886372
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103099233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 63271356) is 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(Cc2nc(N)c3ccsc3n2)[nH]c1=O.
What is the InChIKey of 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is IOCCTIWIZWJSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-6-7(2)13(20)18(17-11(6)19)5-9-15-10(14)8-3-4-21-12(8)16-9/h3-4H,5H2,1-2H3,(H,17,19)(H2,14,15,16).
What are the key properties of 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 303.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63271356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).