methyl 8-methyl-2,4-dioxopteridine-6-carboxylate

C9H8N4O4 — CID 110171852

IUPACmethyl 8-methyl-2,4-dioxopteridine-6-carboxylate
SMILESCOC(=O)c1cn(C)c2nc(=O)[nH]c(=O)c-2n1
InChIInChI=1S/C9H8N4O4/c1-13-3-4(8(15)17-2)10-5-6(13)11-9(16)12-7(5)14/h3H,1-2H3,(H,12,14,16)
InChIKeyOCTSUUFPRWCDRZ-UHFFFAOYSA-N
MW236.19 g/mol
LogP-1.25
Rot. Bonds1

About methyl 8-methyl-2,4-dioxopteridine-6-carboxylate

methyl 8-methyl-2,4-dioxopteridine-6-carboxylate (PubChem CID 110171852) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl 8-methyl-2,4-dioxopteridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-2,4-dioxopteridine-6-carboxylate
PubChem CID110171852
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Namemethyl 8-methyl-2,4-dioxopteridine-6-carboxylate
SMILESCOC(=O)c1cn(C)c2nc(=O)[nH]c(=O)c-2n1
InChIInChI=1S/C9H8N4O4/c1-13-3-4(8(15)17-2)10-5-6(13)11-9(16)12-7(5)14/h3H,1-2H3,(H,12,14,16)
InChIKeyOCTSUUFPRWCDRZ-UHFFFAOYSA-N
XLogP-1.25
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-cyano-1-methylimidazole-4-carboxylate
CID 117272797
methyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 118703818
methyl 5-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 12619145
methyl 1,5-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
CID 6461919
methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
CID 88899592
methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate
CID 155048153
methyl 2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxylate
CID 137201096
methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
CID 90303351
7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride
CID 20674189
tert-butyl 2-[4-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)butylamino]-2-methylpropanoate
CID 87168731
methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494609
7,8,10-trimethylpyrazino[2,3-g]pteridine-2,4-dione
CID 102221387

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-2,4-dioxopteridine-6-carboxylate?
The IUPAC name of methyl 8-methyl-2,4-dioxopteridine-6-carboxylate (CID 110171852) is methyl 8-methyl-2,4-dioxopteridine-6-carboxylate.
What is the SMILES notation for methyl 8-methyl-2,4-dioxopteridine-6-carboxylate?
The canonical SMILES for methyl 8-methyl-2,4-dioxopteridine-6-carboxylate is COC(=O)c1cn(C)c2nc(=O)[nH]c(=O)c-2n1.
What is the InChIKey of methyl 8-methyl-2,4-dioxopteridine-6-carboxylate?
The InChIKey is OCTSUUFPRWCDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-13-3-4(8(15)17-2)10-5-6(13)11-9(16)12-7(5)14/h3H,1-2H3,(H,12,14,16).
What are the key properties of methyl 8-methyl-2,4-dioxopteridine-6-carboxylate?
methyl 8-methyl-2,4-dioxopteridine-6-carboxylate has a molecular weight of 236.19 g/mol, XLogP of -1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-2,4-dioxopteridine-6-carboxylate is sourced from PubChem (CID 110171852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).