7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

C20H27N5O2 — CID 110175748

IUPAC7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)N(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1
InChIInChI=1S/C20H27N5O2/c1-15(2)24(13-16-9-6-5-7-10-16)11-8-12-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h5-7,9-10,14-15H,8,11-13H2,1-4H3
InChIKeySRWDVSWWDRNJRM-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.73
Rot. Bonds7

About 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110175748) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID110175748
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)N(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1
InChIInChI=1S/C20H27N5O2/c1-15(2)24(13-16-9-6-5-7-10-16)11-8-12-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h5-7,9-10,14-15H,8,11-13H2,1-4H3
InChIKeySRWDVSWWDRNJRM-UHFFFAOYSA-N
XLogP1.73
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175758
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
7-[2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176363
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
1,3-dimethyl-7-[2-[1-phenylethyl(prop-2-ynyl)amino]ethyl]purine-2,6-dione
CID 110174469
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
CID 110176704
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 3041753

Frequently Asked Questions

What is the IUPAC name of 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 110175748) is 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is CC(C)N(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1.
What is the InChIKey of 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SRWDVSWWDRNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15(2)24(13-16-9-6-5-7-10-16)11-8-12-25-14-21-18-17(25)19(26)23(4)20(27)22(18)3/h5-7,9-10,14-15H,8,11-13H2,1-4H3.
What are the key properties of 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 369.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110175748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).