(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

C19H20N6O2 — CID 40798045

IUPAC(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2[C@@H]1C
InChIInChI=1S/C19H20N6O2/c1-12-13(2)25-15-16(20-18(25)22-21-12)23(3)19(27)24(17(15)26)11-7-10-14-8-5-4-6-9-14/h4-10,13H,11H2,1-3H3,(H,20,22)/b10-7+/t13-/m1/s1
InChIKeyDNXAGFZMVNDEJR-UTSBKAFOSA-N
MW364.41 g/mol
LogP1.97
Rot. Bonds3

About (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 40798045) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID40798045
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2[C@@H]1C
InChIInChI=1S/C19H20N6O2/c1-12-13(2)25-15-16(20-18(25)22-21-12)23(3)19(27)24(17(15)26)11-7-10-14-8-5-4-6-9-14/h4-10,13H,11H2,1-3H3,(H,20,22)/b10-7+/t13-/m1/s1
InChIKeyDNXAGFZMVNDEJR-UTSBKAFOSA-N
XLogP1.97
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

(4S)-7-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523
(4R)-7-ethyl-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476783
(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
(4S)-3,4,9-trimethyl-7-(2-methylpropyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454458
(4S)-3,4,7,9-tetramethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 948578
(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443061
6-cyclopentyl-4,7-dimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 6497196
4-methyl-6-phenyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6228817
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487
(7S)-9-(4-fluorophenyl)-1,7-dimethyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40984122
(4S)-1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441917
9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(3-phenylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 71962805

Frequently Asked Questions

What is the IUPAC name of (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (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) is (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNc2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2[C@@H]1C.
What is the InChIKey of (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is DNXAGFZMVNDEJR-UTSBKAFOSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-13(2)25-15-16(20-18(25)22-21-12)23(3)19(27)24(17(15)26)11-7-10-14-8-5-4-6-9-14/h4-10,13H,11H2,1-3H3,(H,20,22)/b10-7+/t13-/m1/s1.
What are the key properties of (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 364.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 40798045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).