1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride

C19H25ClN5O2- — CID 110176328

IUPAC1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
SMILESCC(CNCCc1ccccc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C19H25N5O2.ClH/c1-14(11-20-10-9-15-7-5-4-6-8-15)12-24-13-21-17-16(24)18(25)23(3)19(26)22(17)2;/h4-8,13-14,20H,9-12H2,1-3H3;1H/p-1
InChIKeyMIYSOUDJQRXAMZ-UHFFFAOYSA-M
MW390.90 g/mol
LogP-2.09
Rot. Bonds7

About 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride

1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride (PubChem CID 110176328) has the molecular formula C19H25ClN5O2- and a molecular weight of 390.90 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
PubChem CID110176328
Molecular FormulaC19H25ClN5O2-
Molecular Weight390.90 g/mol
Exact Mass390.17
IUPAC Name1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
SMILESCC(CNCCc1ccccc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-]
InChIInChI=1S/C19H25N5O2.ClH/c1-14(11-20-10-9-15-7-5-4-6-8-15)12-24-13-21-17-16(24)18(25)23(3)19(26)22(17)2;/h4-8,13-14,20H,9-12H2,1-3H3;1H/p-1
InChIKeyMIYSOUDJQRXAMZ-UHFFFAOYSA-M
XLogP-2.09
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
CID 69404046
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride?
The IUPAC name of 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride (CID 110176328) is 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride?
The canonical SMILES for 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride is CC(CNCCc1ccccc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Cl-].
What is the InChIKey of 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride?
The InChIKey is MIYSOUDJQRXAMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N5O2.ClH/c1-14(11-20-10-9-15-7-5-4-6-8-15)12-24-13-21-17-16(24)18(25)23(3)19(26)22(17)2;/h4-8,13-14,20H,9-12H2,1-3H3;1H/p-1.
What are the key properties of 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride?
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride has a molecular weight of 390.90 g/mol, XLogP of -2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride is sourced from PubChem (CID 110176328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).