7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C23H26N6O2 — CID 73327423

IUPAC7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCN1C(=O)C2C(NC3N(CCc4ccccc4)N=C(c4ccccc4)CN23)N(C)C1=O
InChIInChI=1S/C23H26N6O2/c1-26-20-19(21(30)27(2)23(26)31)28-15-18(17-11-7-4-8-12-17)25-29(22(28)24-20)14-13-16-9-5-3-6-10-16/h3-12,19-20,22,24H,13-15H2,1-2H3
InChIKeySBWCWYASOSNLOA-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.36
Rot. Bonds4

About 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73327423) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73327423
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCN1C(=O)C2C(NC3N(CCc4ccccc4)N=C(c4ccccc4)CN23)N(C)C1=O
InChIInChI=1S/C23H26N6O2/c1-26-20-19(21(30)27(2)23(26)31)28-15-18(17-11-7-4-8-12-17)25-29(22(28)24-20)14-13-16-9-5-3-6-10-16/h3-12,19-20,22,24H,13-15H2,1-2H3
InChIKeySBWCWYASOSNLOA-UHFFFAOYSA-N
XLogP1.36
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-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

1-benzyl-7,9-dimethyl-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78378206
7,9-dimethyl-1-[(4-methylphenyl)methyl]-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280278
7,9-dimethyl-3-phenyl-1-[(E)-3-phenylprop-2-enyl]-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593280
3-tert-butyl-7,9-dimethyl-1-(3-phenylpropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73284328
3-(4-chlorophenyl)-1-ethyl-7,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78334484
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
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
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
1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78203108
9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78202864
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
3-(2-ethoxyethyl)-1-methyl-9-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78305136

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73327423) is 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CN1C(=O)C2C(NC3N(CCc4ccccc4)N=C(c4ccccc4)CN23)N(C)C1=O.
What is the InChIKey of 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is SBWCWYASOSNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-26-20-19(21(30)27(2)23(26)31)28-15-18(17-11-7-4-8-12-17)25-29(22(28)24-20)14-13-16-9-5-3-6-10-16/h3-12,19-20,22,24H,13-15H2,1-2H3.
What are the key properties of 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 418.50 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-3-phenyl-1-(2-phenylethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73327423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).