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

C15H16ClN5O3 — CID 18523857

IUPAC7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2Cc1ccccc1Cl
InChIInChI=1S/C15H16ClN5O3/c1-20-12-11(13(23)19-15(20)24)21(14(18-12)17-6-7-22)8-9-4-2-3-5-10(9)16/h2-5,22H,6-8H2,1H3,(H,17,18)(H,19,23,24)
InChIKeySVTWIWXLBSHZAE-UHFFFAOYSA-N
MW349.78 g/mol
LogP0.53
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione (PubChem CID 18523857) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
PubChem CID18523857
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2Cc1ccccc1Cl
InChIInChI=1S/C15H16ClN5O3/c1-20-12-11(13(23)19-15(20)24)21(14(18-12)17-6-7-22)8-9-4-2-3-5-10(9)16/h2-5,22H,6-8H2,1H3,(H,17,18)(H,19,23,24)
InChIKeySVTWIWXLBSHZAE-UHFFFAOYSA-N
XLogP0.53
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
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-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione
CID 7459866
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
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-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 1385778
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione (CID 18523857) is 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The InChIKey is SVTWIWXLBSHZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-20-12-11(13(23)19-15(20)24)21(14(18-12)17-6-7-22)8-9-4-2-3-5-10(9)16/h2-5,22H,6-8H2,1H3,(H,17,18)(H,19,23,24).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione has a molecular weight of 349.78 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 18523857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).