1,3-dimethylpteridine-2,4,6,7-tetrone

C8H6N4O4 — CID 86280395

IUPAC1,3-dimethylpteridine-2,4,6,7-tetrone
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=O)C(=O)N=2
InChIInChI=1S/C8H6N4O4/c1-11-4-3(7(15)12(2)8(11)16)9-5(13)6(14)10-4/h1-2H3
InChIKeyJJBLMVWEHVKMOP-UHFFFAOYSA-N
MW222.16 g/mol
LogP-3.61
Rot. Bonds

About 1,3-dimethylpteridine-2,4,6,7-tetrone

1,3-dimethylpteridine-2,4,6,7-tetrone (PubChem CID 86280395) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 1,3-dimethylpteridine-2,4,6,7-tetrone.

Molecular Properties

Compound Name1,3-dimethylpteridine-2,4,6,7-tetrone
PubChem CID86280395
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name1,3-dimethylpteridine-2,4,6,7-tetrone
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=O)C(=O)N=2
InChIInChI=1S/C8H6N4O4/c1-11-4-3(7(15)12(2)8(11)16)9-5(13)6(14)10-4/h1-2H3
InChIKeyJJBLMVWEHVKMOP-UHFFFAOYSA-N
XLogP-3.61
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 5-3.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione
CID 78215135
potassium 1,3,5-trimethyl-2,6-dioxopyrimidin-4-olate
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1,3,6-trimethylquinazoline-2,4-dione
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1-methylaziridine-2,3-dione;hydrochloride
CID 172854973
1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
CID 169129319
1,3,5,6-tetramethylpyrimidine-2,4-dione;2,3,5,6-tetramethylpyrimidin-4-one
CID 159572703
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1,3,5-trimethyl-6-prop-1-en-2-ylpyrimidine-2,4-dione
CID 12766605

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpteridine-2,4,6,7-tetrone?
The IUPAC name of 1,3-dimethylpteridine-2,4,6,7-tetrone (CID 86280395) is 1,3-dimethylpteridine-2,4,6,7-tetrone.
What is the SMILES notation for 1,3-dimethylpteridine-2,4,6,7-tetrone?
The canonical SMILES for 1,3-dimethylpteridine-2,4,6,7-tetrone is Cn1c(=O)c2c(n(C)c1=O)=NC(=O)C(=O)N=2.
What is the InChIKey of 1,3-dimethylpteridine-2,4,6,7-tetrone?
The InChIKey is JJBLMVWEHVKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c1-11-4-3(7(15)12(2)8(11)16)9-5(13)6(14)10-4/h1-2H3.
What are the key properties of 1,3-dimethylpteridine-2,4,6,7-tetrone?
1,3-dimethylpteridine-2,4,6,7-tetrone has a molecular weight of 222.16 g/mol, XLogP of -3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpteridine-2,4,6,7-tetrone is sourced from PubChem (CID 86280395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).