1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C14H19N3O3 — CID 51037048

IUPAC1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])C(=O)CCCCn1c(=O)c2c(C)c[nH]c2n(C)c1=O
InChIInChI=1S/C14H19N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,15H,4-7H2,1-3H3/i2D3
InChIKeyBTVWDFGYMIWZJQ-BMSJAHLVSA-N
MW280.34 g/mol
LogP1.10
Rot. Bonds6

About 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 51037048) has the molecular formula C14H19N3O3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID51037048
Molecular FormulaC14H19N3O3
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILES[2H]C([2H])([2H])C(=O)CCCCn1c(=O)c2c(C)c[nH]c2n(C)c1=O
InChIInChI=1S/C14H19N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,15H,4-7H2,1-3H3/i2D3
InChIKeyBTVWDFGYMIWZJQ-BMSJAHLVSA-N
XLogP1.10
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,6,6,6-hexadeuterio-5-hydroxyhexyl)-1-methyl-5-(trideuteriomethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51035591
6-deuterio-7-methyl-1,5-bis(trideuteriomethyl)-3-(6,6,6-trideuterio-5-oxohexyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51037885
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
6-deuterio-5,7-dimethyl-3-(5,6,6,6-tetradeuterio-5-hydroxyhexyl)-1-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51036011
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
6-deuterio-3-(6,6,6-trideuterio-5-hydroxyhexyl)-1,5,7-tris(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 51036283
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1-methyl-3,7-dihydropurine-2,6-dione
CID 70053798
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 159843396
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1,3-bis(3-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 12062943
6-(2-fluoro-3-methylphenyl)-3-(3-hydroxypropyl)-1,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122543915
3-(1-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl)propyl acetate
CID 118863784

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 51037048) is 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is [2H]C([2H])([2H])C(=O)CCCCn1c(=O)c2c(C)c[nH]c2n(C)c1=O.
What is the InChIKey of 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BTVWDFGYMIWZJQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-8-15-12-11(9)13(19)17(14(20)16(12)3)7-5-4-6-10(2)18/h8,15H,4-7H2,1-3H3/i2D3.
What are the key properties of 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 280.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(6,6,6-trideuterio-5-oxohexyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 51037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).