2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C11H13F2N3O2S — CID 136896815

IUPAC2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCOCC(F)F)nc2ccsc12
InChIInChI=1S/C11H13F2N3O2S/c12-8(13)6-18-3-2-14-5-9-15-7-1-4-19-10(7)11(17)16-9/h1,4,8,14H,2-3,5-6H2,(H,15,16,17)
InChIKeyHOUKFKMDDHJPJM-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.36
Rot. Bonds7

About 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136896815) has the molecular formula C11H13F2N3O2S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136896815
Molecular FormulaC11H13F2N3O2S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCOCC(F)F)nc2ccsc12
InChIInChI=1S/C11H13F2N3O2S/c12-8(13)6-18-3-2-14-5-9-15-7-1-4-19-10(7)11(17)16-9/h1,4,8,14H,2-3,5-6H2,(H,15,16,17)
InChIKeyHOUKFKMDDHJPJM-UHFFFAOYSA-N
XLogP1.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136896815) is 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNCCOCC(F)F)nc2ccsc12.
What is the InChIKey of 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HOUKFKMDDHJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2S/c12-8(13)6-18-3-2-14-5-9-15-7-1-4-19-10(7)11(17)16-9/h1,4,8,14H,2-3,5-6H2,(H,15,16,17).
What are the key properties of 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 289.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136896815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).