3-pyrimidin-4-ylbutanoic acid

C8H10N2O2 — CID 82597054

IUPAC3-pyrimidin-4-ylbutanoic acid
SMILESCC(CC(=O)O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-6(4-8(11)12)7-2-3-9-5-10-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyPPIKCCULTNFQQM-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.05
Rot. Bonds3

About 3-pyrimidin-4-ylbutanoic acid

3-pyrimidin-4-ylbutanoic acid (PubChem CID 82597054) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-pyrimidin-4-ylbutanoic acid.

Molecular Properties

Compound Name3-pyrimidin-4-ylbutanoic acid
PubChem CID82597054
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-pyrimidin-4-ylbutanoic acid
SMILESCC(CC(=O)O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-6(4-8(11)12)7-2-3-9-5-10-7/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyPPIKCCULTNFQQM-UHFFFAOYSA-N
XLogP1.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylbutanoic acid?
The IUPAC name of 3-pyrimidin-4-ylbutanoic acid (CID 82597054) is 3-pyrimidin-4-ylbutanoic acid.
What is the SMILES notation for 3-pyrimidin-4-ylbutanoic acid?
The canonical SMILES for 3-pyrimidin-4-ylbutanoic acid is CC(CC(=O)O)c1ccncn1.
What is the InChIKey of 3-pyrimidin-4-ylbutanoic acid?
The InChIKey is PPIKCCULTNFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(4-8(11)12)7-2-3-9-5-10-7/h2-3,5-6H,4H2,1H3,(H,11,12).
What are the key properties of 3-pyrimidin-4-ylbutanoic acid?
3-pyrimidin-4-ylbutanoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylbutanoic acid is sourced from PubChem (CID 82597054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).