2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid

C8H10N2O4 — CID 159759128

IUPAC2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid
SMILESCCC1N=CC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-6-9-3-5(7(11)12)4-10(6)8(13)14/h3-4,6H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyNEQNCWWHEHLFND-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.76
Rot. Bonds2

About 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid

2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid (PubChem CID 159759128) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid
PubChem CID159759128
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid
SMILESCCC1N=CC(C(=O)O)=CN1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-6-9-3-5(7(11)12)4-10(6)8(13)14/h3-4,6H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyNEQNCWWHEHLFND-UHFFFAOYSA-N
XLogP0.76
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid?
The IUPAC name of 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid (CID 159759128) is 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid?
The canonical SMILES for 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid is CCC1N=CC(C(=O)O)=CN1C(=O)O.
What is the InChIKey of 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid?
The InChIKey is NEQNCWWHEHLFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-6-9-3-5(7(11)12)4-10(6)8(13)14/h3-4,6H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid?
2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2H-pyrimidine-1,5-dicarboxylic acid is sourced from PubChem (CID 159759128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).