1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H28N6O2 — CID 167996788

IUPAC1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/CN1C(=O)C2C(NC3N(Cc4ccccc4)N=C(C)C(C)N23)N(C)C1=O
InChIInChI=1S/C21H28N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15,17-18,20,22H,12-13H2,1-4H3/b6-5+
InChIKeyHREMCRRNKAPSHJ-AATRIKPKSA-N
MW396.50 g/mol
LogP1.62
Rot. Bonds4

About 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 167996788) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID167996788
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/CN1C(=O)C2C(NC3N(Cc4ccccc4)N=C(C)C(C)N23)N(C)C1=O
InChIInChI=1S/C21H28N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15,17-18,20,22H,12-13H2,1-4H3/b6-5+
InChIKeyHREMCRRNKAPSHJ-AATRIKPKSA-N
XLogP1.62
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-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

7-[(E)-but-2-enyl]-1-[(4-chlorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 167997772
1-ethyl-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73448787
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
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
1-benzyl-7,9-dimethyl-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 78378206
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-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
3,9-dibenzyl-1,7-dimethyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283950
7,9-dimethyl-1-[(4-methylphenyl)methyl]-3-phenyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 73280278
3,9-dimethyl-1-[(E)-3-phenylprop-2-enyl]-7-propyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593397
3-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 167996788) is 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/CN1C(=O)C2C(NC3N(Cc4ccccc4)N=C(C)C(C)N23)N(C)C1=O.
What is the InChIKey of 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is HREMCRRNKAPSHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-6-12-25-19(28)17-18(24(4)21(25)29)22-20-26(13-16-10-8-7-9-11-16)23-14(2)15(3)27(17)20/h5-11,15,17-18,20,22H,12-13H2,1-4H3/b6-5+.
What are the key properties of 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 396.50 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(E)-but-2-enyl]-3,4,9-trimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 167996788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).