1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

C13H11ClN4O2 — CID 942638

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H11ClN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyGTTQLEAYUYJKQM-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.12
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione

1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 942638) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
PubChem CID942638
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H11ClN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyGTTQLEAYUYJKQM-UHFFFAOYSA-N
XLogP1.12
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 129249905
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
1-ethyl-6-imino-3-methyl-7H-purin-2-one
CID 137197584

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione (CID 942638) is 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is GTTQLEAYUYJKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-17-11-10(15-7-16-11)12(19)18(13(17)20)6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 290.71 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).