2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H19N3O2S — CID 136857776

IUPAC2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C[C@](C)(O)c1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-17(22,12-6-4-3-5-7-12)11-20(2)10-14-18-13-8-9-23-15(13)16(21)19-14/h3-9,22H,10-11H2,1-2H3,(H,18,19,21)/t17-/m0/s1
InChIKeyRQGFCJZWOSHGTB-KRWDZBQOSA-N
MW329.43 g/mol
LogP2.32
Rot. Bonds5

About 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136857776) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136857776
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C[C@](C)(O)c1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-17(22,12-6-4-3-5-7-12)11-20(2)10-14-18-13-8-9-23-15(13)16(21)19-14/h3-9,22H,10-11H2,1-2H3,(H,18,19,21)/t17-/m0/s1
InChIKeyRQGFCJZWOSHGTB-KRWDZBQOSA-N
XLogP2.32
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136857776) is 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1nc2ccsc2c(=O)[nH]1)C[C@](C)(O)c1ccccc1.
What is the InChIKey of 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RQGFCJZWOSHGTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-17(22,12-6-4-3-5-7-12)11-20(2)10-14-18-13-8-9-23-15(13)16(21)19-14/h3-9,22H,10-11H2,1-2H3,(H,18,19,21)/t17-/m0/s1.
What are the key properties of 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136857776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).