2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H19N3O2S — CID 136921656

IUPAC2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-2-13(21)10-20(12-6-4-3-5-7-12)11-15-18-14-8-9-23-16(14)17(22)19-15/h3-9,13,21H,2,10-11H2,1H3,(H,18,19,22)
InChIKeyFTTFRCGAAUESDF-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.76
Rot. Bonds6

About 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136921656) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136921656
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-2-13(21)10-20(12-6-4-3-5-7-12)11-15-18-14-8-9-23-16(14)17(22)19-15/h3-9,13,21H,2,10-11H2,1H3,(H,18,19,22)
InChIKeyFTTFRCGAAUESDF-UHFFFAOYSA-N
XLogP2.76
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266156
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136921656) is 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CCC(O)CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FTTFRCGAAUESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-13(21)10-20(12-6-4-3-5-7-12)11-15-18-14-8-9-23-16(14)17(22)19-15/h3-9,13,21H,2,10-11H2,1H3,(H,18,19,22).
What are the key properties of 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-hydroxybutyl)anilino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136921656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).