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

C21H28N6O3 — CID 73280479

IUPAC7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)CN1N=C(C)CN2C3C(=O)N(Cc4cc(C)ccc4C)C(=O)N(C)C3NC12
InChIInChI=1S/C21H28N6O3/c1-12-6-7-13(2)16(8-12)11-26-19(29)17-18(24(5)21(26)30)22-20-25(17)9-14(3)23-27(20)10-15(4)28/h6-8,17-18,20,22H,9-11H2,1-5H3
InChIKeyLXNTXVFFQVFPLZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.86
Rot. Bonds4

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

7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 73280479) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID73280479
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)CN1N=C(C)CN2C3C(=O)N(Cc4cc(C)ccc4C)C(=O)N(C)C3NC12
InChIInChI=1S/C21H28N6O3/c1-12-6-7-13(2)16(8-12)11-26-19(29)17-18(24(5)21(26)30)22-20-25(17)9-14(3)23-27(20)10-15(4)28/h6-8,17-18,20,22H,9-11H2,1-5H3
InChIKeyLXNTXVFFQVFPLZ-UHFFFAOYSA-N
XLogP0.86
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-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

2-[7-[(2-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetamide
CID 73328024
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
7-[(3-chlorophenyl)methyl]-3,9-dimethyl-1-(2-methylprop-2-enyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280345
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
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653533
7-[(2-chlorophenyl)methyl]-3,4,9-trimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280356
methyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-3,9-dimethyl-6,8-dioxo-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazin-1-yl]acetate
CID 73259091
1-(2-methoxyethyl)-3,9-dimethyl-7-(naphthalen-1-ylmethyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280252
3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74739824
1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167999127
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
1-[(3-chlorophenyl)methyl]-3,9-dimethyl-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73448758

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 73280479) is 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(=O)CN1N=C(C)CN2C3C(=O)N(Cc4cc(C)ccc4C)C(=O)N(C)C3NC12.
What is the InChIKey of 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is LXNTXVFFQVFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-12-6-7-13(2)16(8-12)11-26-19(29)17-18(24(5)21(26)30)22-20-25(17)9-14(3)23-27(20)10-15(4)28/h6-8,17-18,20,22H,9-11H2,1-5H3.
What are the key properties of 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 412.49 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 73280479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).