8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione

C12H9ClN4O2 — CID 112688099

IUPAC8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C12H9ClN4O2/c1-17-10-8(11(18)16-12(17)19)14-9(15-10)6-3-2-4-7(13)5-6/h2-5H,1H3,(H,14,15)(H,16,18,19)
InChIKeyFAQLAPHDNZHJKD-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.27
Rot. Bonds1

About 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione

8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 112688099) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
PubChem CID112688099
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C12H9ClN4O2/c1-17-10-8(11(18)16-12(17)19)14-9(15-10)6-3-2-4-7(13)5-6/h2-5H,1H3,(H,14,15)(H,16,18,19)
InChIKeyFAQLAPHDNZHJKD-UHFFFAOYSA-N
XLogP1.27
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
CID 103222502
8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
CID 115765308
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
CID 107963375
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(2-methoxy-3-pyridinyl)-3-methyl-7H-purine-2,6-dione
CID 115925725
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4894417
6-chloro-8-(3-chlorophenyl)-7H-purin-2-amine
CID 24973249
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione (CID 112688099) is 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(Cl)c3)nc21.
What is the InChIKey of 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is FAQLAPHDNZHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c1-17-10-8(11(18)16-12(17)19)14-9(15-10)6-3-2-4-7(13)5-6/h2-5H,1H3,(H,14,15)(H,16,18,19).
What are the key properties of 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione?
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 276.68 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 112688099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).