7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

C21H27N5O3 — CID 2987845

IUPAC7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC(C)O1
InChIInChI=1S/C21H27N5O3/c1-14-10-25(11-15(2)29-14)13-17-22-19-18(20(27)24(4)21(28)23(19)3)26(17)12-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3
InChIKeyMURHHXZCSASCKM-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.09
Rot. Bonds4

About 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2987845) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2987845
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC(C)O1
InChIInChI=1S/C21H27N5O3/c1-14-10-25(11-15(2)29-14)13-17-22-19-18(20(27)24(4)21(28)23(19)3)26(17)12-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3
InChIKeyMURHHXZCSASCKM-UHFFFAOYSA-N
XLogP1.09
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 2987845) is 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC(C)O1.
What is the InChIKey of 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MURHHXZCSASCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-10-25(11-15(2)29-14)13-17-22-19-18(20(27)24(4)21(28)23(19)3)26(17)12-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2987845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).