pyrimidine-4,6-dicarboxylic acid;dihydrate

C6H8N2O6 — CID 139151595

IUPACpyrimidine-4,6-dicarboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C6H4N2O4.2H2O/c9-5(10)3-1-4(6(11)12)8-2-7-3;;/h1-2H,(H,9,10)(H,11,12);2*1H2
InChIKeySOXMIMZLVOXUNN-UHFFFAOYSA-N
MW204.14 g/mol
LogP-1.78
Rot. Bonds2

About pyrimidine-4,6-dicarboxylic acid;dihydrate

pyrimidine-4,6-dicarboxylic acid;dihydrate (PubChem CID 139151595) has the molecular formula C6H8N2O6 and a molecular weight of 204.14 g/mol. Its IUPAC name is pyrimidine-4,6-dicarboxylic acid;dihydrate.

Molecular Properties

Compound Namepyrimidine-4,6-dicarboxylic acid;dihydrate
PubChem CID139151595
Molecular FormulaC6H8N2O6
Molecular Weight204.14 g/mol
Exact Mass204.04
IUPAC Namepyrimidine-4,6-dicarboxylic acid;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C6H4N2O4.2H2O/c9-5(10)3-1-4(6(11)12)8-2-7-3;;/h1-2H,(H,9,10)(H,11,12);2*1H2
InChIKeySOXMIMZLVOXUNN-UHFFFAOYSA-N
XLogP-1.78
TPSA163.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 83707447
6-methoxypyrimidine-4-carboxylic acid
CID 3300297
6-propan-2-ylpyrimidine-4-carboxylic acid
CID 83815903
6-aminopyrimidine-4-carboxylic acid;sulfuric acid
CID 138393811
pyrimidine-4,6-dicarbonyl iodide
CID 149078134
6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
CID 117000642
6-(4-hydroxyanilino)pyrimidine-4-carboxylic acid
CID 68554703
6-(4-cyanopiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 70915631
4-aminopyridine-2-carboxylic acid;hydrate
CID 74892475
4-(2,6-dicarboxy-4-pyridinyl)pyridine-2,6-dicarboxylic acid;trihydrate
CID 139149283
6-[[6-(methylideneamino)pyrimidin-4-yl]amino]pyrimidine-4-carboxylic acid
CID 163786189
6-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxylic acid
CID 105456990

Frequently Asked Questions

What is the IUPAC name of pyrimidine-4,6-dicarboxylic acid;dihydrate?
The IUPAC name of pyrimidine-4,6-dicarboxylic acid;dihydrate (CID 139151595) is pyrimidine-4,6-dicarboxylic acid;dihydrate.
What is the SMILES notation for pyrimidine-4,6-dicarboxylic acid;dihydrate?
The canonical SMILES for pyrimidine-4,6-dicarboxylic acid;dihydrate is O.O.O=C(O)c1cc(C(=O)O)ncn1.
What is the InChIKey of pyrimidine-4,6-dicarboxylic acid;dihydrate?
The InChIKey is SOXMIMZLVOXUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.2H2O/c9-5(10)3-1-4(6(11)12)8-2-7-3;;/h1-2H,(H,9,10)(H,11,12);2*1H2.
What are the key properties of pyrimidine-4,6-dicarboxylic acid;dihydrate?
pyrimidine-4,6-dicarboxylic acid;dihydrate has a molecular weight of 204.14 g/mol, XLogP of -1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-4,6-dicarboxylic acid;dihydrate is sourced from PubChem (CID 139151595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).