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

C13H12ClN5O2 — CID 66485201

IUPAC8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H2,15,16)(H,17,20,21)
InChIKeyJOHACSQLXGWPIG-UHFFFAOYSA-N
MW305.73 g/mol
LogP0.71
Rot. Bonds2

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

8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 66485201) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID66485201
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H2,15,16)(H,17,20,21)
InChIKeyJOHACSQLXGWPIG-UHFFFAOYSA-N
XLogP0.71
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
7-[(3-chlorophenyl)methyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25352620
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
8-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 6485077
7-[(3-chlorophenyl)methyl]-3-methyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 16618578
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-amino-3-methyl-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 71946934
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 66485201) is 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1cccc(Cl)c1.
What is the InChIKey of 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is JOHACSQLXGWPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H2,15,16)(H,17,20,21).
What are the key properties of 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 305.73 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66485201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).