3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C22H36N6O2 — CID 16626715

IUPAC3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(C)CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C
InChIInChI=1S/C22H36N6O2/c1-14(2)9-11-26-19(29)17-18(25(8)21(26)30)23-20-27(17)13-16(22(5,6)7)24-28(20)12-10-15(3)4/h14-15H,9-13H2,1-8H3
InChIKeyARWCTYIWDNPHSC-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.21
Rot. Bonds6

About 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16626715) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16626715
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(C)CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C
InChIInChI=1S/C22H36N6O2/c1-14(2)9-11-26-19(29)17-18(25(8)21(26)30)23-20-27(17)13-16(22(5,6)7)24-28(20)12-10-15(3)4/h14-15H,9-13H2,1-8H3
InChIKeyARWCTYIWDNPHSC-UHFFFAOYSA-N
XLogP3.21
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

3-tert-butyl-9-methyl-1,7-dipropyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610247
3-tert-butyl-1-(2-methoxyethyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798113
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41455153
7-[(E)-but-2-enyl]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
(4S)-1-ethyl-3,4,9-trimethyl-7-(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41454829
6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626110
(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106212
1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4601682
(7R)-9-(4-ethylphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011211
9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3397508
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008904
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16626715) is 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(C)CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC(C)C)c(=O)n1C.
What is the InChIKey of 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is ARWCTYIWDNPHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-14(2)9-11-26-19(29)17-18(25(8)21(26)30)23-20-27(17)13-16(22(5,6)7)24-28(20)12-10-15(3)4/h14-15H,9-13H2,1-8H3.
What are the key properties of 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 416.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-methyl-1,7-bis(3-methylbutyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16626715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).