4H-pyrimidine-3,5-dicarboxylic acid

C6H6N2O4 — CID 19769655

IUPAC4H-pyrimidine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN=CN(C(=O)O)C1
InChIInChI=1S/C6H6N2O4/c9-5(10)4-1-7-3-8(2-4)6(11)12/h1,3H,2H2,(H,9,10)(H,11,12)
InChIKeyZXSFJLNNGFJQMB-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.02
Rot. Bonds1

About 4H-pyrimidine-3,5-dicarboxylic acid

4H-pyrimidine-3,5-dicarboxylic acid (PubChem CID 19769655) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4H-pyrimidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4H-pyrimidine-3,5-dicarboxylic acid
PubChem CID19769655
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name4H-pyrimidine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CN=CN(C(=O)O)C1
InChIInChI=1S/C6H6N2O4/c9-5(10)4-1-7-3-8(2-4)6(11)12/h1,3H,2H2,(H,9,10)(H,11,12)
InChIKeyZXSFJLNNGFJQMB-UHFFFAOYSA-N
XLogP-0.02
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-pyrimidine-3,5-dicarboxylic acid?
The IUPAC name of 4H-pyrimidine-3,5-dicarboxylic acid (CID 19769655) is 4H-pyrimidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4H-pyrimidine-3,5-dicarboxylic acid?
The canonical SMILES for 4H-pyrimidine-3,5-dicarboxylic acid is O=C(O)C1=CN=CN(C(=O)O)C1.
What is the InChIKey of 4H-pyrimidine-3,5-dicarboxylic acid?
The InChIKey is ZXSFJLNNGFJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c9-5(10)4-1-7-3-8(2-4)6(11)12/h1,3H,2H2,(H,9,10)(H,11,12).
What are the key properties of 4H-pyrimidine-3,5-dicarboxylic acid?
4H-pyrimidine-3,5-dicarboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrimidine-3,5-dicarboxylic acid is sourced from PubChem (CID 19769655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).