(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

C19H22N6O2 — CID 26433653

IUPAC(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCC[C@H]1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21
InChIInChI=1S/C19H22N6O2/c1-4-5-11-13-14(12-9-7-6-8-10-12)21-22-18-20-16-15(25(13)18)17(26)24(3)19(27)23(16)2/h6-10,13H,4-5,11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyAEQXSZCIILJRAC-ZDUSSCGKSA-N
MW366.43 g/mol
LogP1.99
Rot. Bonds4

About (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 26433653) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID26433653
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCC[C@H]1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21
InChIInChI=1S/C19H22N6O2/c1-4-5-11-13-14(12-9-7-6-8-10-12)21-22-18-20-16-15(25(13)18)17(26)24(3)19(27)23(16)2/h6-10,13H,4-5,11H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyAEQXSZCIILJRAC-ZDUSSCGKSA-N
XLogP1.99
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 948578
2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 26433791
8-butyl-2,4-dimethyl-6,7-diphenylpurino[7,8-a]imidazole-1,3-dione
CID 16765140
6-butyl-8-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3790076
(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40798045
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
(4R)-7-ethyl-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476783
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553

Frequently Asked Questions

What is the IUPAC name of (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 26433653) is (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CCCC[C@H]1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21.
What is the InChIKey of (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is AEQXSZCIILJRAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-4-5-11-13-14(12-9-7-6-8-10-12)21-22-18-20-16-15(25(13)18)17(26)24(3)19(27)23(16)2/h6-10,13H,4-5,11H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 366.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butyl-7,9-dimethyl-3-phenyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 26433653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).