7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C18H24N6O2 — CID 73281183

IUPAC7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C18H24N6O2/c1-4-24-17-19-15-14(22(17)10-12(2)20-24)16(25)23(18(26)21(15)3)11-13-8-6-5-7-9-13/h5-9,14-15,17,19H,4,10-11H2,1-3H3
InChIKeyRKWMDRIWYWSTOJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.68
Rot. Bonds3

About 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73281183) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73281183
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4)C(=O)N(C)C3NC12
InChIInChI=1S/C18H24N6O2/c1-4-24-17-19-15-14(22(17)10-12(2)20-24)16(25)23(18(26)21(15)3)11-13-8-6-5-7-9-13/h5-9,14-15,17,19H,4,10-11H2,1-3H3
InChIKeyRKWMDRIWYWSTOJ-UHFFFAOYSA-N
XLogP0.68
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

2-(7-benzyl-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetic acid
CID 73402126
7-benzyl-3,9-dimethyl-1-(2-piperidin-1-ylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73395846
1-[(3-chlorophenyl)methyl]-3,9-dimethyl-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73448758
7-[(3-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280345
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280262
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167999127
2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
CID 73328024
7-[(E)-but-2-enyl]-1-[(4-chlorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167997772
1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280252
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
3-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73281183) is 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4)C(=O)N(C)C3NC12.
What is the InChIKey of 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is RKWMDRIWYWSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-4-24-17-19-15-14(22(17)10-12(2)20-24)16(25)23(18(26)21(15)3)11-13-8-6-5-7-9-13/h5-9,14-15,17,19H,4,10-11H2,1-3H3.
What are the key properties of 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 356.43 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-ethyl-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73281183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).