2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C12H15F2N3O2S — CID 106176518

IUPAC2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCC(F)(F)CO)[nH]c(=O)c2c1C
InChIInChI=1S/C12H15F2N3O2S/c1-6-7(2)20-11-9(6)10(19)16-8(17-11)3-15-4-12(13,14)5-18/h15,18H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyYXUVFDMKJRJOKX-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.32
Rot. Bonds5

About 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 106176518) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID106176518
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CNCC(F)(F)CO)[nH]c(=O)c2c1C
InChIInChI=1S/C12H15F2N3O2S/c1-6-7(2)20-11-9(6)10(19)16-8(17-11)3-15-4-12(13,14)5-18/h15,18H,3-5H2,1-2H3,(H,16,17,19)
InChIKeyYXUVFDMKJRJOKX-UHFFFAOYSA-N
XLogP1.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60694076
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114942058
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]acetamide
CID 43090388
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-[(4-hydroxypentylamino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106131198
5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63967133
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]-2-methylpropanamide
CID 61220767
2-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106175470
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39150212
2-[[3-(diethylamino)propylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147308

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 106176518) is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CNCC(F)(F)CO)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YXUVFDMKJRJOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-6-7(2)20-11-9(6)10(19)16-8(17-11)3-15-4-12(13,14)5-18/h15,18H,3-5H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 303.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 106176518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).