3-acetyl-4H-pyrimidine-6-carboxylic acid

C7H8N2O3 — CID 91184220

IUPAC3-acetyl-4H-pyrimidine-6-carboxylic acid
SMILESCC(=O)N1C=NC(C(=O)O)=CC1
InChIInChI=1S/C7H8N2O3/c1-5(10)9-3-2-6(7(11)12)8-4-9/h2,4H,3H2,1H3,(H,11,12)
InChIKeyNYMKAOSPCMLKLI-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.15
Rot. Bonds1

About 3-acetyl-4H-pyrimidine-6-carboxylic acid

3-acetyl-4H-pyrimidine-6-carboxylic acid (PubChem CID 91184220) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-acetyl-4H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-4H-pyrimidine-6-carboxylic acid
PubChem CID91184220
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3-acetyl-4H-pyrimidine-6-carboxylic acid
SMILESCC(=O)N1C=NC(C(=O)O)=CC1
InChIInChI=1S/C7H8N2O3/c1-5(10)9-3-2-6(7(11)12)8-4-9/h2,4H,3H2,1H3,(H,11,12)
InChIKeyNYMKAOSPCMLKLI-UHFFFAOYSA-N
XLogP-0.15
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4H-pyrimidine-6-carboxylic acid?
The IUPAC name of 3-acetyl-4H-pyrimidine-6-carboxylic acid (CID 91184220) is 3-acetyl-4H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-4H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-acetyl-4H-pyrimidine-6-carboxylic acid is CC(=O)N1C=NC(C(=O)O)=CC1.
What is the InChIKey of 3-acetyl-4H-pyrimidine-6-carboxylic acid?
The InChIKey is NYMKAOSPCMLKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-5(10)9-3-2-6(7(11)12)8-4-9/h2,4H,3H2,1H3,(H,11,12).
What are the key properties of 3-acetyl-4H-pyrimidine-6-carboxylic acid?
3-acetyl-4H-pyrimidine-6-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 91184220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).