7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

C17H20ClN5O3 — CID 3153000

IUPAC7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-22-14-13(15(24)21-17(22)25)23(10-11-6-3-4-7-12(11)18)16(20-14)19-8-5-9-26-2/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeySFXCYWKCXPCLOW-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.57
Rot. Bonds7

About 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (PubChem CID 3153000) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
PubChem CID3153000
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
SMILESCOCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-22-14-13(15(24)21-17(22)25)23(10-11-6-3-4-7-12(11)18)16(20-14)19-8-5-9-26-2/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeySFXCYWKCXPCLOW-UHFFFAOYSA-N
XLogP1.57
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 1385778

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione (CID 3153000) is 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is COCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
The InChIKey is SFXCYWKCXPCLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-22-14-13(15(24)21-17(22)25)23(10-11-6-3-4-7-12(11)18)16(20-14)19-8-5-9-26-2/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,20)(H,21,24,25).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione has a molecular weight of 377.83 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3153000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).