(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

C19H22N6O2 — CID 51443061

IUPAC(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(Cc4cc(C)ccc4C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C19H22N6O2/c1-10-6-7-11(2)14(8-10)9-24-17(26)15-16(23(5)19(24)27)20-18-22-21-12(3)13(4)25(15)18/h6-8,13H,9H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyBZIRTJWXHMKVJH-ZDUSSCGKSA-N
MW366.43 g/mol
LogP1.92
Rot. Bonds2

About (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione

(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 51443061) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID51443061
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NNc2nc3c(c(=O)n(Cc4cc(C)ccc4C)c(=O)n3C)n2[C@H]1C
InChIInChI=1S/C19H22N6O2/c1-10-6-7-11(2)14(8-10)9-24-17(26)15-16(23(5)19(24)27)20-18-22-21-12(3)13(4)25(15)18/h6-8,13H,9H2,1-5H3,(H,20,22)/t13-/m0/s1
InChIKeyBZIRTJWXHMKVJH-ZDUSSCGKSA-N
XLogP1.92
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790293
(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-(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-[(Z)-but-2-enyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 98442523
(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
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
9-cyclohexyl-3-[(2,5-dimethylphenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151454
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626394
(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51455889
9-cyclohexyl-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626631
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757

Frequently Asked Questions

What is the IUPAC name of (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of (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) is (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NNc2nc3c(c(=O)n(Cc4cc(C)ccc4C)c(=O)n3C)n2[C@H]1C.
What is the InChIKey of (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is BZIRTJWXHMKVJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-10-6-7-11(2)14(8-10)9-24-17(26)15-16(23(5)19(24)27)20-18-22-21-12(3)13(4)25(15)18/h6-8,13H,9H2,1-5H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione?
(4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 366.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[(2,5-dimethylphenyl)methyl]-3,4,9-trimethyl-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 51443061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).