8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C19H19ClN8O2 — CID 155521773

IUPAC8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O
InChIInChI=1S/C19H19ClN8O2/c1-24-17-16(18(29)25(2)19(24)30)27-8-7-26(11-15(27)21-17)9-13-10-28(23-22-13)14-5-3-12(20)4-6-14/h3-6,10H,7-9,11H2,1-2H3
InChIKeyYNMJTZXCMZOEOI-UHFFFAOYSA-N
MW426.87 g/mol
LogP0.68
Rot. Bonds3

About 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155521773) has the molecular formula C19H19ClN8O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155521773
Molecular FormulaC19H19ClN8O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O
InChIInChI=1S/C19H19ClN8O2/c1-24-17-16(18(29)25(2)19(24)30)27-8-7-26(11-15(27)21-17)9-13-10-28(23-22-13)14-5-3-12(20)4-6-14/h3-6,10H,7-9,11H2,1-2H3
InChIKeyYNMJTZXCMZOEOI-UHFFFAOYSA-N
XLogP0.68
TPSA95.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione with MolForge

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Related Compounds

Kmup 1
CID 10453764
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
3-(4-Chlorophenyl)-6-(pyridin-2-ylmethyl)triazolo[4,5-d]pyrimidin-7-one
CID 7162118
8-[4-(3-Chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
1,3,7-trimethyl-8-(3-(4-phenylpiperazin-1-yl)propyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 16812281
8-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1,3,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 17599548
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-3,7-dihydro-purine-2,6-dione
CID 10127304
8-[1-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 44236445
N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]acetamide
CID 135678052
N-(4-chlorophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetamide
CID 135874424
2-[4-chloro-3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-5-methylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 135874432
1-[(4-Chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 658782

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155521773) is 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O.
What is the InChIKey of 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is YNMJTZXCMZOEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O2/c1-24-17-16(18(29)25(2)19(24)30)27-8-7-26(11-15(27)21-17)9-13-10-28(23-22-13)14-5-3-12(20)4-6-14/h3-6,10H,7-9,11H2,1-2H3.
What are the key properties of 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 426.87 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155521773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).