pyrimidine-4,5-dicarboxylate

C6H2N2O4-2 — CID 19795578

IUPACpyrimidine-4,5-dicarboxylate
SMILESO=C([O-])c1cncnc1C(=O)[O-]
InChIInChI=1S/C6H4N2O4/c9-5(10)3-1-7-2-8-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
InChIKeyHZMKWGOYWYBPRV-UHFFFAOYSA-L
MW166.09 g/mol
LogP-2.80
Rot. Bonds2

About pyrimidine-4,5-dicarboxylate

pyrimidine-4,5-dicarboxylate (PubChem CID 19795578) has the molecular formula C6H2N2O4-2 and a molecular weight of 166.09 g/mol. Its IUPAC name is pyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namepyrimidine-4,5-dicarboxylate
PubChem CID19795578
Molecular FormulaC6H2N2O4-2
Molecular Weight166.09 g/mol
Exact Mass166.00
IUPAC Namepyrimidine-4,5-dicarboxylate
SMILESO=C([O-])c1cncnc1C(=O)[O-]
InChIInChI=1S/C6H4N2O4/c9-5(10)3-1-7-2-8-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
InChIKeyHZMKWGOYWYBPRV-UHFFFAOYSA-L
XLogP-2.80
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.09
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromopyrimidine-4-carboxylic acid
CID 21329200
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
dicopper;pyrazine;bis(pyrazine-2,3-dicarboxylate)
CID 163323475
carbonic acid;5H-pyrrolo[3,2-d]pyrimidine
CID 174832264
4-sulfidopyridine-3-carboxylate
CID 6946725
1-(5-fluoropyrimidin-4-yl)ethanone
CID 67073844
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-phenylpyrimidine-5-carboxamide
CID 160993699
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
1-(4-tert-butylpyrimidin-5-yl)ethanone
CID 143881552
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083

Frequently Asked Questions

What is the IUPAC name of pyrimidine-4,5-dicarboxylate?
The IUPAC name of pyrimidine-4,5-dicarboxylate (CID 19795578) is pyrimidine-4,5-dicarboxylate.
What is the SMILES notation for pyrimidine-4,5-dicarboxylate?
The canonical SMILES for pyrimidine-4,5-dicarboxylate is O=C([O-])c1cncnc1C(=O)[O-].
What is the InChIKey of pyrimidine-4,5-dicarboxylate?
The InChIKey is HZMKWGOYWYBPRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H4N2O4/c9-5(10)3-1-7-2-8-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2.
What are the key properties of pyrimidine-4,5-dicarboxylate?
pyrimidine-4,5-dicarboxylate has a molecular weight of 166.09 g/mol, XLogP of -2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 19795578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).