7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione

C19H25N5O3 — CID 3127165

IUPAC7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O3/c1-13(16(25)14-8-6-5-7-9-14)21(2)10-11-24-12-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,12-13,16,25H,10-11H2,1-4H3
InChIKeyMGXSHFGBKOWNLN-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.49
Rot. Bonds6

About 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3127165) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3127165
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O3/c1-13(16(25)14-8-6-5-7-9-14)21(2)10-11-24-12-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,12-13,16,25H,10-11H2,1-4H3
InChIKeyMGXSHFGBKOWNLN-UHFFFAOYSA-N
XLogP0.49
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione (CID 3127165) is 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione is CC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MGXSHFGBKOWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13(16(25)14-8-6-5-7-9-14)21(2)10-11-24-12-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,12-13,16,25H,10-11H2,1-4H3.
What are the key properties of 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.44 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3127165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).