2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H17N3O2S — CID 136767061

IUPAC2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCNCC1CC(OCc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17N3O2S/c1-14-6-8-4-9(5-8)18-7-11-15-10-2-3-19-12(10)13(17)16-11/h2-3,8-9,14H,4-7H2,1H3,(H,15,16,17)
InChIKeyXOVIYXCXMVZUKW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.50
Rot. Bonds5

About 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136767061) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136767061
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCNCC1CC(OCc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17N3O2S/c1-14-6-8-4-9(5-8)18-7-11-15-10-2-3-19-12(10)13(17)16-11/h2-3,8-9,14H,4-7H2,1H3,(H,15,16,17)
InChIKeyXOVIYXCXMVZUKW-UHFFFAOYSA-N
XLogP1.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136767061) is 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one is CNCC1CC(OCc2nc3ccsc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XOVIYXCXMVZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-14-6-8-4-9(5-8)18-7-11-15-10-2-3-19-12(10)13(17)16-11/h2-3,8-9,14H,4-7H2,1H3,(H,15,16,17).
What are the key properties of 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 279.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylaminomethyl)cyclobutyl]oxymethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136767061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).