7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione

C21H20ClN5O2 — CID 7120075

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
SMILESC[C@@H](Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H20ClN5O2/c1-13(14-8-4-3-5-9-14)23-20-24-18-17(19(28)25-21(29)26(18)2)27(20)12-15-10-6-7-11-16(15)22/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,28,29)/t13-/m1/s1
InChIKeyBXCYKFKBHXOFNV-CYBMUJFWSA-N
MW409.88 g/mol
LogP3.30
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione (PubChem CID 7120075) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
PubChem CID7120075
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
SMILESC[C@@H](Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H20ClN5O2/c1-13(14-8-4-3-5-9-14)23-20-24-18-17(19(28)25-21(29)26(18)2)27(20)12-15-10-6-7-11-16(15)22/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,28,29)/t13-/m1/s1
InChIKeyBXCYKFKBHXOFNV-CYBMUJFWSA-N
XLogP3.30
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 1385778
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
8-(4-benzoylpiperazin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491687

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione (CID 7120075) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione is C[C@@H](Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione?
The InChIKey is BXCYKFKBHXOFNV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-13(14-8-4-3-5-9-14)23-20-24-18-17(19(28)25-21(29)26(18)2)27(20)12-15-10-6-7-11-16(15)22/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,28,29)/t13-/m1/s1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione has a molecular weight of 409.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione is sourced from PubChem (CID 7120075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).