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

C20H28N6O2 — CID 73448787

IUPAC1-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
SMILESCCN1N=C(C)C(C)N2C3C(=O)N(Cc4cccc(C)c4)C(=O)N(C)C3NC12
InChIInChI=1S/C20H28N6O2/c1-6-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(20(28)23(17)5)11-15-9-7-8-12(2)10-15/h7-10,14,16-17,19,21H,6,11H2,1-5H3
InChIKeyLZDPZTCJYAFZKI-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.37
Rot. Bonds3

About 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

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 (PubChem CID 73448787) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID73448787
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-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
SMILESCCN1N=C(C)C(C)N2C3C(=O)N(Cc4cccc(C)c4)C(=O)N(C)C3NC12
InChIInChI=1S/C20H28N6O2/c1-6-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(20(28)23(17)5)11-15-9-7-8-12(2)10-15/h7-10,14,16-17,19,21H,6,11H2,1-5H3
InChIKeyLZDPZTCJYAFZKI-UHFFFAOYSA-N
XLogP1.37
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
9-(3-methoxyphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 75653500
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
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
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
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
3-[(4-chlorophenyl)methyl]-1-methyl-9-(3-methylphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78334701
3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73328884
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
1,7-dimethyl-9-(3-methylphenyl)-3-(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 74732686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1N=C(C)C(C)N2C3C(=O)N(Cc4cccc(C)c4)C(=O)N(C)C3NC12.
What is the InChIKey of 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?
The InChIKey is LZDPZTCJYAFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-6-25-19-21-17-16(26(19)14(4)13(3)22-25)18(27)24(20(28)23(17)5)11-15-9-7-8-12(2)10-15/h7-10,14,16-17,19,21H,6,11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73448787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).