2,5,6-triacetylpyrimidine-4-carboxylic acid

C11H10N2O5 — CID 142758192

IUPAC2,5,6-triacetylpyrimidine-4-carboxylic acid
SMILESCC(=O)c1nc(C(C)=O)c(C(C)=O)c(C(=O)O)n1
InChIInChI=1S/C11H10N2O5/c1-4(14)7-8(5(2)15)12-10(6(3)16)13-9(7)11(17)18/h1-3H3,(H,17,18)
InChIKeyQNVFUNNOSWYQCC-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.78
Rot. Bonds4

About 2,5,6-triacetylpyrimidine-4-carboxylic acid

2,5,6-triacetylpyrimidine-4-carboxylic acid (PubChem CID 142758192) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2,5,6-triacetylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2,5,6-triacetylpyrimidine-4-carboxylic acid
PubChem CID142758192
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name2,5,6-triacetylpyrimidine-4-carboxylic acid
SMILESCC(=O)c1nc(C(C)=O)c(C(C)=O)c(C(=O)O)n1
InChIInChI=1S/C11H10N2O5/c1-4(14)7-8(5(2)15)12-10(6(3)16)13-9(7)11(17)18/h1-3H3,(H,17,18)
InChIKeyQNVFUNNOSWYQCC-UHFFFAOYSA-N
XLogP0.78
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-triacetylpyrimidine-4-carboxylic acid?
The IUPAC name of 2,5,6-triacetylpyrimidine-4-carboxylic acid (CID 142758192) is 2,5,6-triacetylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2,5,6-triacetylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2,5,6-triacetylpyrimidine-4-carboxylic acid is CC(=O)c1nc(C(C)=O)c(C(C)=O)c(C(=O)O)n1.
What is the InChIKey of 2,5,6-triacetylpyrimidine-4-carboxylic acid?
The InChIKey is QNVFUNNOSWYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-4(14)7-8(5(2)15)12-10(6(3)16)13-9(7)11(17)18/h1-3H3,(H,17,18).
What are the key properties of 2,5,6-triacetylpyrimidine-4-carboxylic acid?
2,5,6-triacetylpyrimidine-4-carboxylic acid has a molecular weight of 250.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-triacetylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 142758192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).