2-pyrimidin-4-ylbutanoic acid

C8H10N2O2 — CID 82414355

IUPAC2-pyrimidin-4-ylbutanoic acid
SMILESCCC(C(=O)O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-2-6(8(11)12)7-3-4-9-5-10-7/h3-6H,2H2,1H3,(H,11,12)
InChIKeyQBILOPJCVVMWAQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.05
Rot. Bonds3

About 2-pyrimidin-4-ylbutanoic acid

2-pyrimidin-4-ylbutanoic acid (PubChem CID 82414355) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-pyrimidin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-pyrimidin-4-ylbutanoic acid
PubChem CID82414355
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2-pyrimidin-4-ylbutanoic acid
SMILESCCC(C(=O)O)c1ccncn1
InChIInChI=1S/C8H10N2O2/c1-2-6(8(11)12)7-3-4-9-5-10-7/h3-6H,2H2,1H3,(H,11,12)
InChIKeyQBILOPJCVVMWAQ-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 2-pyrimidin-4-ylbutanoic acid?
The IUPAC name of 2-pyrimidin-4-ylbutanoic acid (CID 82414355) is 2-pyrimidin-4-ylbutanoic acid.
What is the SMILES notation for 2-pyrimidin-4-ylbutanoic acid?
The canonical SMILES for 2-pyrimidin-4-ylbutanoic acid is CCC(C(=O)O)c1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylbutanoic acid?
The InChIKey is QBILOPJCVVMWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-6(8(11)12)7-3-4-9-5-10-7/h3-6H,2H2,1H3,(H,11,12).
What are the key properties of 2-pyrimidin-4-ylbutanoic acid?
2-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 2-pyrimidin-4-ylbutanoic acid is sourced from PubChem (CID 82414355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).