6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid

C7H5N3O6 — CID 68537450

IUPAC6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)nc(C(=O)O)n1
InChIInChI=1S/C7H5N3O6/c1-16-7(15)4-9-2(5(11)12)8-3(10-4)6(13)14/h1H3,(H,11,12)(H,13,14)
InChIKeyMCTSBKAMWCPKQJ-UHFFFAOYSA-N
MW227.13 g/mol
LogP-0.95
Rot. Bonds3

About 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid

6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid (PubChem CID 68537450) has the molecular formula C7H5N3O6 and a molecular weight of 227.13 g/mol. Its IUPAC name is 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid
PubChem CID68537450
Molecular FormulaC7H5N3O6
Molecular Weight227.13 g/mol
Exact Mass227.02
IUPAC Name6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)nc(C(=O)O)n1
InChIInChI=1S/C7H5N3O6/c1-16-7(15)4-9-2(5(11)12)8-3(10-4)6(13)14/h1H3,(H,11,12)(H,13,14)
InChIKeyMCTSBKAMWCPKQJ-UHFFFAOYSA-N
XLogP-0.95
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4,6-dichloro-5-methylpyrimidine-2-carboxylate
CID 58937974
methyl 4-chloro-6-methyl-1,3,5-triazine-2-carboxylate
CID 118989948
4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
CID 58078164
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
methyl 4,5-dimethyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284945
methyl 4-fluoro-5-iodo-6-methylpyrimidine-2-carboxylate
CID 164648909
methyl 5-iodo-1,2,4-thiadiazole-3-carboxylate
CID 154724516
4-amino-6-methoxy-1,3,5-triazine-2-carboxylic acid
CID 3693988
methyl 5-bromo-4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66304871
methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105434405
methyl 5-(methylaminomethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105434404
methyl 4-cyclopropyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66285751

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid?
The IUPAC name of 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid (CID 68537450) is 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid is COC(=O)c1nc(C(=O)O)nc(C(=O)O)n1.
What is the InChIKey of 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid?
The InChIKey is MCTSBKAMWCPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6/c1-16-7(15)4-9-2(5(11)12)8-3(10-4)6(13)14/h1H3,(H,11,12)(H,13,14).
What are the key properties of 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid?
6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid has a molecular weight of 227.13 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-1,3,5-triazine-2,4-dicarboxylic acid is sourced from PubChem (CID 68537450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).